diff --git a/CMakeLists.txt b/CMakeLists.txt
index d7128d3..e93ec82 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -32,12 +32,19 @@ set(SCF_TESTS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/tests")
 nwx_cxx_api_docs("${SCF_SOURCE_DIR}" "${SCF_INCLUDE_DIR}")
 
 ### Options ###
+
 cmaize_option_list(
     BUILD_TESTING OFF "Should we build the tests?"
     BUILD_PYBIND11_PYBINDINGS ON "Build Python bindings with pybind11?"
     BUILD_TAMM_SCF OFF "Should we build modules that rely on TAMM/Exachem?"
+    BUILD_LIBXC ON "Should we build libxc?"
     INTEGRATION_TESTING OFF "Should we build the integration tests?"
 )
+
+if(CMAKE_CXX_COMPILER_ID STREQUAL "Clang")
+    set(BUILD_LIBXC OFF)
+endif()
+
 if("${BUILD_TAMM_SCF}")
     set(DEPENDENCIES simde gauxc tamm exachem chemcache)
     include(get_libint2)
@@ -69,11 +76,25 @@ cmaize_find_or_build_dependency(
 
 )
 
+set(BUILD_TESTING_BACKUP ${BUILD_TESTING})
+set(BUILD_TESTING OFF)
+cmaize_find_or_build_optional_dependency(
+    libxc
+    BUILD_LIBXC
+    NAME libxc
+    URL https://gitlab.com/libxc/libxc
+    VERSION devel
+    BUILD_TARGET xc
+    FIND_TARGET xc
+    CMAKE_ARGS BUILD_TESTING=OFF
+)
+set(BUILD_TESTING ${BUILD_TESTING_BACKUP})
+
 cmaize_add_library(
     scf
     SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/src/scf"
     INCLUDE_DIRS "${CMAKE_CURRENT_LIST_DIR}/include/scf"
-    DEPENDS "${DEPENDENCIES}" eigen gau2grid
+    DEPENDS "${DEPENDENCIES}" eigen gau2grid libxc
 )
 
 if("${BUILD_TAMM_SCF}")
diff --git a/src/scf/xc/aos_on_grid.cpp b/src/scf/xc/aos_on_grid.cpp
new file mode 100644
index 0000000..3ee3e53
--- /dev/null
+++ b/src/scf/xc/aos_on_grid.cpp
@@ -0,0 +1,73 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "xc.hpp"
+#include <simde/integration_grids/collocation_matrix.hpp>
+
+namespace scf::xc {
+namespace {
+const auto desc = R"(
+
+AO CollocationMatrix
+-----------------
+)";
+
+} // namespace
+
+using pt = simde::AOCollocationMatrix;
+
+MODULE_CTOR(AOsOnGrid) {
+    satisfies_property_type<pt>();
+    description(desc);
+}
+
+MODULE_RUN(AOsOnGrid) {
+    const auto& [grid, ao_basis] = pt::unwrap_inputs(inputs);
+    auto n_points                = grid.size();
+    auto n_aos                   = ao_basis.n_aos();
+    using float_type             = double;
+
+    tensorwrapper::allocator::Eigen<float_type> allocator(get_runtime());
+    tensorwrapper::shape::Smooth matrix_shape{n_aos, n_points};
+    tensorwrapper::layout::Physical layout(matrix_shape);
+    auto buffer = allocator.allocate(layout);
+
+    std::vector<std::size_t> idx{0, 0};
+    for(const auto& atomic_basis : ao_basis) {
+        for(const auto& shell_i : atomic_basis) {
+            assert(shell_i.l() == 0); // only s is supported for now
+            const auto& cg = shell_i.contracted_gaussian();
+            for(; idx[1] < n_points; ++idx[1]) {
+                float_type ao_value = 0.0;
+                for(const auto& prim : cg) {
+                    // TODO: update when eval accounts for normalization
+                    const auto val = prim.evaluate(grid.at(idx[1]).point());
+                    const auto exponent = prim.exponent();
+                    auto norm = std::sqrt(std::pow(2.0 * exponent / M_PI, 1.5));
+                    ao_value += norm * val;
+                }
+                buffer->set_elem(idx, ao_value);
+            }
+            idx[0] += shell_i.size();
+            idx[1] = 0;
+        }
+    }
+    simde::type::tensor collocation_matrix(matrix_shape, std::move(buffer));
+    auto rv = results();
+    return pt::wrap_results(rv, std::move(collocation_matrix));
+};
+
+} // namespace scf::xc
diff --git a/src/scf/xc/density2grid.cpp b/src/scf/xc/density2grid.cpp
index ff3c632..9ae4d4a 100644
--- a/src/scf/xc/density2grid.cpp
+++ b/src/scf/xc/density2grid.cpp
@@ -14,6 +14,7 @@
  * limitations under the License.
  */
 
+#include "libxc/libxc.hpp"
 #include "xc.hpp"
 #include <simde/integration_grids/collocation_matrix.hpp>
 
@@ -25,38 +26,6 @@ DensityCollocationMatrix
 -----------------
 )";
 
-struct Kernel {
-    using buffer_base = tensorwrapper::buffer::BufferBase;
-
-    template<typename FloatType>
-    auto run(const buffer_base& aos_on_grid, const buffer_base& X,
-             parallelzone::runtime::RuntimeView& rv) {
-        tensorwrapper::allocator::Eigen<FloatType> allocator(rv);
-
-        const auto& eigen_aos_on_grid = allocator.rebind(aos_on_grid);
-        const auto* paos_on_grid      = eigen_aos_on_grid.get_immutable_data();
-        const auto& eigen_X           = allocator.rebind(X);
-        const auto* pX                = eigen_X.get_immutable_data();
-        const auto& shape_X           = eigen_X.layout().shape().as_smooth();
-        auto n_aos                    = shape_X.extent(0);
-        auto n_grid                   = shape_X.extent(1);
-
-        tensorwrapper::shape::Smooth rv_shape{n_grid};
-        tensorwrapper::layout::Physical rv_layout(rv_shape);
-        auto rv_buffer = allocator.allocate(rv_layout);
-
-        // AOs on rows, grid points on columns
-        for(std::size_t grid_i = 0; grid_i < n_grid; ++grid_i) {
-            FloatType sum = 0;
-            for(std::size_t ao_i = 0; ao_i < n_aos; ++ao_i) {
-                const auto idx = ao_i * n_grid + grid_i;
-                sum += paos_on_grid[idx] * pX[idx];
-            }
-            rv_buffer->set_elem(std::vector{grid_i}, sum);
-        }
-        return simde::type::tensor(rv_shape, std::move(rv_buffer));
-    }
-};
 } // namespace
 
 using pt         = simde::EDensityCollocationMatrix;
@@ -78,16 +47,11 @@ MODULE_RUN(Density2Grid) {
     auto& ao2grid_mod = submods.at("AOs on a grid");
     auto aos_on_grid  = ao2grid_mod.run_as<ao2grid_pt>(grid, aos);
 
-    simde::type::tensor X;
-    X("m,i") = rho("m,n") * aos_on_grid("n,i");
+    simde::type::tensor X, rho2;
+    rho2("m,n") = rho("m,n") * 2.0; // Assumes restricted orbitals
+    X("m,i")    = rho2("m,n") * aos_on_grid("n,i");
 
-    using tensorwrapper::utilities::floating_point_dispatch;
-    Kernel k;
-    auto& runtime          = get_runtime();
-    const auto& aos_buffer = aos_on_grid.buffer();
-    const auto& X_buffer   = X.buffer();
-    auto rho_on_grid =
-      floating_point_dispatch(k, aos_buffer, X_buffer, runtime);
+    auto rho_on_grid = libxc::batched_dot(aos_on_grid, X);
 
     auto rv = results();
     return pt::wrap_results(rv, std::move(rho_on_grid));
diff --git a/src/scf/xc/gau2grid.cpp b/src/scf/xc/gau2grid.cpp
index 381eba2..fe02556 100644
--- a/src/scf/xc/gau2grid.cpp
+++ b/src/scf/xc/gau2grid.cpp
@@ -24,6 +24,9 @@ const auto desc = R"(
 
 CollocationMatrix
 -----------------
+
+Warning! Gau2Grid assumes that the primitive normalization has been folded into
+the contraction coefficients!!!
 )";
 
 template<typename T>
@@ -73,6 +76,7 @@ MODULE_RUN(Gau2Grid) {
             std::vector<double> exponents(n_primitives);
             std::vector<double> coefficients(n_primitives);
             std::vector<double> center(3);
+
             for(std::size_t i = 0; i < n_primitives; ++i) {
                 exponents[i]    = cg.at(i).exponent();
                 coefficients[i] = cg.at(i).coefficient();
@@ -84,12 +88,14 @@ MODULE_RUN(Gau2Grid) {
             auto is_pure = shell_i.pure() == chemist::ShellType::pure;
             auto order   = is_pure ? GG_SPHERICAL_CCA : GG_CARTESIAN_CCA;
 
-            auto offset = ao_i * n_points;
-
+            auto offset       = ao_i * n_points;
             auto shell_i_data = matrix_data + offset;
-            gg_collocation(L, n_points, flattened_grid.data(), 3, n_primitives,
-                           coefficients.data(), exponents.data(), center.data(),
-                           order, shell_i_data);
+            gg_collocation(static_cast<int>(L), static_cast<int>(n_points),
+                           flattened_grid.data(), 3,
+                           static_cast<int>(n_primitives), coefficients.data(),
+                           exponents.data(), center.data(), order,
+                           shell_i_data);
+
             ao_i += n_aos;
         }
     }
diff --git a/src/scf/xc/libxc/libxc.cpp b/src/scf/xc/libxc/libxc.cpp
new file mode 100644
index 0000000..de4e76b
--- /dev/null
+++ b/src/scf/xc/libxc/libxc.cpp
@@ -0,0 +1,322 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "libxc.hpp"
+#ifdef BUILD_LIBXC
+#include "xc.h"
+#endif
+
+namespace scf::xc::libxc {
+
+void load_modules(pluginplay::ModuleManager& mm) {
+    mm.add_module<LibXCEnergy>("LibXC Energy");
+    mm.add_module<LibXCPotential>("LibXC Potential");
+}
+
+void set_defaults(pluginplay::ModuleManager& mm) {
+    mm.change_submod("LibXC Energy", "Density on a grid", "Density2Grid");
+    mm.change_submod("LibXC Potential", "Density on a grid", "Density2Grid");
+    mm.change_submod("LibXC Potential", "AOs on a grid", "AOs on a Grid");
+}
+
+std::pair<int, int> to_libxc_codes(chemist::qm_operator::xc_functional func) {
+    using namespace chemist::qm_operator;
+#ifdef BUILD_LIBXC
+    switch(func) {
+        case xc_functional::SVWN3: return std::pair(XC_LDA_X, XC_LDA_C_VWN_3);
+        case xc_functional::SVWN5: return std::pair(XC_LDA_X, XC_LDA_C_VWN);
+        default: throw std::runtime_error("Functional not supported");
+    }
+#else
+    throw std::runtime_error("LibXC support not compiled in");
+#endif
+}
+
+simde::type::molecule aos2molecule(const simde::type::ao_basis_set& aos) {
+    simde::type::molecule mol;
+    using atom_type = typename chemist::Molecule::atom_type;
+    for(const auto& atomic_bs : aos) {
+        const auto& center = atomic_bs.center();
+        auto Z             = atomic_bs.atomic_number().value();
+        atom_type a("X", Z, 1.0, center.x(), center.y(), center.z());
+        mol.push_back(std::move(a));
+    }
+    return mol;
+}
+
+simde::type::tensor libxc_lda_energy_density(
+  chemist::qm_operator::xc_functional func,
+  const simde::type::tensor& rho_on_grid) {
+#ifdef BUILD_LIBXC
+    const auto [id_x, id_c] = to_libxc_codes(func);
+    xc_func_type func_x, func_c;
+
+    if(xc_func_init(&func_x, id_x, XC_UNPOLARIZED) != 0)
+        throw std::runtime_error("Failed to initialize libxc functional ");
+    if(xc_func_init(&func_c, id_c, XC_UNPOLARIZED) != 0)
+        throw std::runtime_error("Failed to initialize libxc functional ");
+
+    const auto& rho_buffer = rho_on_grid.buffer();
+    auto& rv               = rho_buffer.allocator().runtime();
+    tensorwrapper::allocator::Eigen<double> allocator(rv);
+    const auto* prho = allocator.rebind(rho_buffer).get_immutable_data();
+
+    auto n_grid = rho_on_grid.logical_layout().shape().as_smooth().extent(0);
+
+    // Buffers for exchange and correlation energy densities per particle
+    tensorwrapper::shape::Smooth shape{n_grid};
+    tensorwrapper::layout::Physical layout(shape);
+
+    auto pbuffer_x = allocator.allocate(layout);
+    auto pbuffer_c = allocator.allocate(layout);
+
+    auto* pepsilon_x = pbuffer_x->get_mutable_data();
+    auto* pepsilon_c = pbuffer_c->get_mutable_data();
+    xc_lda_exc(&func_c, n_grid, prho, pepsilon_x);
+    xc_lda_exc(&func_x, n_grid, prho, pepsilon_c);
+
+    simde::type::tensor epsilon_x(shape, std::move(pbuffer_x));
+    simde::type::tensor epsilon_c(shape, std::move(pbuffer_c));
+    simde::type::tensor epsilon_xc, exc_xc;
+
+    epsilon_xc("i") = epsilon_x("i") + epsilon_c("i");
+    exc_xc("i")     = epsilon_xc("i") * rho_on_grid("i");
+
+    xc_func_end(&func_x);
+    xc_func_end(&func_c);
+
+    return exc_xc;
+#else
+    throw std::runtime_error("LibXC support not compiled in");
+#endif
+}
+
+simde::type::tensor libxc_lda_energy_density_derivative(
+  chemist::qm_operator::xc_functional func,
+  const simde::type::tensor& rho_on_grid) {
+#ifdef BUILD_LIBXC
+    const auto [id_x, id_c] = to_libxc_codes(func);
+    xc_func_type func_x, func_c;
+
+    if(xc_func_init(&func_x, id_x, XC_UNPOLARIZED) != 0)
+        throw std::runtime_error("Failed to initialize libxc functional ");
+    if(xc_func_init(&func_c, id_c, XC_UNPOLARIZED) != 0)
+        throw std::runtime_error("Failed to initialize libxc functional ");
+
+    const auto& rho_buffer = rho_on_grid.buffer();
+    auto& rv               = rho_buffer.allocator().runtime();
+    tensorwrapper::allocator::Eigen<double> allocator(rv);
+    const auto* prho = allocator.rebind(rho_buffer).get_immutable_data();
+
+    auto n_grid = rho_on_grid.logical_layout().shape().as_smooth().extent(0);
+
+    // Buffers for derivative of exchange and correlation energy densities
+    tensorwrapper::shape::Smooth shape{n_grid};
+    tensorwrapper::layout::Physical layout(shape);
+
+    auto pbuffer_x = allocator.allocate(layout);
+    auto pbuffer_c = allocator.allocate(layout);
+
+    auto* pdepsilon_x = pbuffer_x->get_mutable_data();
+    auto* pdepsilon_c = pbuffer_c->get_mutable_data();
+    xc_lda_vxc(&func_c, n_grid, prho, pdepsilon_x);
+    xc_lda_vxc(&func_x, n_grid, prho, pdepsilon_c);
+
+    simde::type::tensor depsilon_x(shape, std::move(pbuffer_x));
+    simde::type::tensor depsilon_c(shape, std::move(pbuffer_c));
+    simde::type::tensor depsilon_xc, dexc_xc;
+
+    depsilon_xc("i") = depsilon_x("i") + depsilon_c("i");
+    dexc_xc("i")     = depsilon_xc("i");
+
+    xc_func_end(&func_x);
+    xc_func_end(&func_c);
+
+    return dexc_xc;
+#else
+    throw std::runtime_error("LibXC support not compiled in");
+#endif
+}
+
+simde::type::tensor tensorify_weights(const chemist::Grid& grid,
+                                      parallelzone::runtime::RuntimeView rv) {
+    auto n_grid = grid.size();
+    tensorwrapper::allocator::Eigen<double> allocator(rv);
+    tensorwrapper::shape::Smooth shape{n_grid};
+    tensorwrapper::layout::Physical layout(shape);
+    auto weight_buffer = allocator.allocate(layout);
+    for(std::size_t i = 0; i < n_grid; ++i) {
+        weight_buffer->set_elem({i}, grid.at(i).weight());
+    }
+    return simde::type::tensor(shape, std::move(weight_buffer));
+}
+
+namespace {
+
+// A(m,i) = w(i) * B(m,i);
+struct WeightMatrixKernel {
+    using buffer_base = tensorwrapper::buffer::BufferBase;
+
+    template<typename FloatType>
+    auto run(const buffer_base& w, const buffer_base& b,
+             parallelzone::runtime::RuntimeView& rv) {
+        tensorwrapper::allocator::Eigen<FloatType> allocator(rv);
+
+        const auto& eigen_w = allocator.rebind(w);
+        const auto& eigen_b = allocator.rebind(b);
+
+        const auto* pw = eigen_w.get_immutable_data();
+        const auto* pb = eigen_b.get_immutable_data();
+
+        const auto& shape_b = eigen_b.layout().shape().as_smooth();
+        auto n_aos          = shape_b.extent(0);
+        auto n_grid         = shape_b.extent(1);
+
+        tensorwrapper::shape::Smooth rv_shape{n_aos, n_grid};
+        tensorwrapper::layout::Physical rv_layout(rv_shape);
+        auto rv_buffer = allocator.allocate(rv_layout);
+
+        // AOs on rows, grid points on columns
+        for(std::size_t grid_i = 0; grid_i < n_grid; ++grid_i) {
+            for(std::size_t ao_i = 0; ao_i < n_aos; ++ao_i) {
+                auto value = pw[grid_i] * pb[ao_i * n_grid + grid_i];
+                rv_buffer->set_elem(std::vector{ao_i, grid_i}, value);
+            }
+        }
+        return simde::type::tensor(rv_shape, std::move(rv_buffer));
+    }
+};
+
+// Does A(m,i) = 1/sqrt(w(m)) * B(m,i);
+struct NormalizeKernel {
+    using buffer_base = tensorwrapper::buffer::BufferBase;
+
+    template<typename FloatType>
+    auto run(const buffer_base& w, const buffer_base& b,
+             parallelzone::runtime::RuntimeView& rv) {
+        tensorwrapper::allocator::Eigen<FloatType> allocator(rv);
+
+        const auto& eigen_w = allocator.rebind(w);
+        const auto& eigen_b = allocator.rebind(b);
+
+        const auto* pw = eigen_w.get_immutable_data();
+        const auto* pb = eigen_b.get_immutable_data();
+
+        const auto& shape_b = eigen_b.layout().shape().as_smooth();
+        auto n_aos          = shape_b.extent(0);
+        auto n_grid         = shape_b.extent(1);
+
+        tensorwrapper::shape::Smooth rv_shape{n_aos, n_grid};
+        tensorwrapper::layout::Physical rv_layout(rv_shape);
+        auto rv_buffer = allocator.allocate(rv_layout);
+
+        // AOs on rows, grid points on columns
+        for(std::size_t grid_i = 0; grid_i < n_grid; ++grid_i) {
+            for(std::size_t ao_i = 0; ao_i < n_aos; ++ao_i) {
+                if constexpr(std::is_same_v<FloatType, double>) {
+                    auto new_weight = 1.0 / std::sqrt(pw[ao_i]);
+                    auto value      = new_weight * pb[ao_i * n_grid + grid_i];
+                    rv_buffer->set_elem(std::vector{ao_i, grid_i}, value);
+                } else {
+                    throw std::runtime_error(
+                      "Normalization not implemented for uncertain floats");
+                }
+            }
+        }
+        return simde::type::tensor(rv_shape, std::move(rv_buffer));
+    }
+};
+
+// Does rho(i) = X(n,i) * aos(n,i) or rh(n) = X(n,i) * aos(n,i)
+struct BatchedDotKernel {
+    using buffer_base = tensorwrapper::buffer::BufferBase;
+
+    bool m_sum_row = true;
+
+    BatchedDotKernel() = default;
+    explicit BatchedDotKernel(bool sum_row) : m_sum_row(sum_row) {}
+
+    template<typename FloatType>
+    auto run(const buffer_base& aos_on_grid, const buffer_base& X,
+             parallelzone::runtime::RuntimeView& rv) {
+        tensorwrapper::allocator::Eigen<FloatType> allocator(rv);
+
+        const auto& eigen_aos_on_grid = allocator.rebind(aos_on_grid);
+        const auto& eigen_X           = allocator.rebind(X);
+
+        const auto* paos_on_grid = eigen_aos_on_grid.get_immutable_data();
+        const auto* pX           = eigen_X.get_immutable_data();
+
+        const auto& shape_X = eigen_X.layout().shape().as_smooth();
+        auto n_aos          = shape_X.extent(0);
+        auto n_grid         = shape_X.extent(1);
+
+        auto out_size = m_sum_row ? n_grid : n_aos;
+        tensorwrapper::shape::Smooth rv_shape{out_size};
+        tensorwrapper::layout::Physical rv_layout(rv_shape);
+        auto rv_buffer = allocator.allocate(rv_layout);
+
+        // AOs on rows, grid points on columns
+        if(m_sum_row) {
+            for(std::size_t grid_i = 0; grid_i < n_grid; ++grid_i) {
+                FloatType sum = 0.0;
+                for(std::size_t ao_i = 0; ao_i < n_aos; ++ao_i) {
+                    const auto idx = ao_i * n_grid + grid_i;
+                    sum += paos_on_grid[idx] * pX[idx];
+                }
+                rv_buffer->set_elem(std::vector{grid_i}, sum);
+            }
+        } else {
+            for(std::size_t ao_i = 0; ao_i < n_aos; ++ao_i) {
+                FloatType sum = 0.0;
+                for(std::size_t grid_i = 0; grid_i < n_grid; ++grid_i) {
+                    const auto idx = ao_i * n_grid + grid_i;
+                    sum += paos_on_grid[idx] * pX[idx];
+                }
+                rv_buffer->set_elem(std::vector{ao_i}, sum);
+            }
+        }
+        return simde::type::tensor(rv_shape, std::move(rv_buffer));
+    }
+};
+
+} // namespace
+
+simde::type::tensor weight_a_matrix(const simde::type::tensor& w,
+                                    const simde::type::tensor& b) {
+    using tensorwrapper::utilities::floating_point_dispatch;
+    WeightMatrixKernel k;
+    auto runtime = b.buffer().allocator().runtime();
+    return floating_point_dispatch(k, w.buffer(), b.buffer(), runtime);
+}
+
+simde::type::tensor normalize_row(const simde::type::tensor& w,
+                                  const simde::type::tensor& b) {
+    using tensorwrapper::utilities::floating_point_dispatch;
+    NormalizeKernel k;
+    auto runtime = b.buffer().allocator().runtime();
+    return floating_point_dispatch(k, w.buffer(), b.buffer(), runtime);
+}
+
+simde::type::tensor batched_dot(const simde::type::tensor& aos_on_grid,
+                                const simde::type::tensor& X, bool sum_row) {
+    using tensorwrapper::utilities::floating_point_dispatch;
+    BatchedDotKernel k(sum_row);
+    auto rv = X.buffer().allocator().runtime();
+    return floating_point_dispatch(std::move(k), aos_on_grid.buffer(),
+                                   X.buffer(), rv);
+}
+} // namespace scf::xc::libxc
diff --git a/src/scf/xc/libxc/libxc.hpp b/src/scf/xc/libxc/libxc.hpp
new file mode 100644
index 0000000..d6d1a23
--- /dev/null
+++ b/src/scf/xc/libxc/libxc.hpp
@@ -0,0 +1,71 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include <simde/simde.hpp>
+#include <utility>
+
+namespace scf::xc::libxc {
+
+DECLARE_MODULE(LibXCEnergy);
+DECLARE_MODULE(LibXCPotential);
+
+void set_defaults(pluginplay::ModuleManager& mm);
+void load_modules(pluginplay::ModuleManager& mm);
+
+/** @brief Wraps the process of going from NWChemEx's XC specification to
+ *         LibXC's.
+ */
+std::pair<int, int> to_libxc_codes(chemist::qm_operator::xc_functional func);
+
+/// Wraps converting an AOBasisSet to a simde::type::molecule
+simde::type::molecule aos2molecule(const simde::type::ao_basis_set& aos);
+
+/** @brief Computes the energy density.
+ *
+ *  N.b. LibXC computes the energy per particle. This function will weight that
+ *  by @p rho_on_grid to get the energy density.
+ */
+simde::type::tensor libxc_lda_energy_density(
+  chemist::qm_operator::xc_functional func,
+  const simde::type::tensor& rho_on_grid);
+
+simde::type::tensor libxc_lda_energy_density_derivative(
+  chemist::qm_operator::xc_functional func,
+  const simde::type::tensor& rho_on_grid);
+
+/** @brief Extracts the weights from a Grid object and puts them in a tensor.
+ *
+ *  This function is a stop gap. When we have type-erased floats and the
+ *  ability to create a tensor from said type-erased floats this function can
+ *  go away.
+ */
+simde::type::tensor tensorify_weights(const chemist::Grid& grid,
+                                      parallelzone::runtime::RuntimeView rv);
+
+/// Wraps the process of doing A(m,i) = w(i) * B(m,i);
+simde::type::tensor weight_a_matrix(const simde::type::tensor& w,
+                                    const simde::type::tensor& b);
+
+/// Wraps the process of doing rho(i) = X(n,i) * aos(n,i);
+simde::type::tensor batched_dot(const simde::type::tensor& aos_on_grid,
+                                const simde::type::tensor& X,
+                                bool sum_row = true);
+
+simde::type::tensor normalize_row(const simde::type::tensor& w,
+                                  const simde::type::tensor& b);
+
+} // namespace scf::xc::libxc
diff --git a/src/scf/xc/libxc/libxc_energy.cpp b/src/scf/xc/libxc/libxc_energy.cpp
new file mode 100644
index 0000000..4a1e4c9
--- /dev/null
+++ b/src/scf/xc/libxc/libxc_energy.cpp
@@ -0,0 +1,81 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "libxc.hpp"
+#include <simde/simde.hpp>
+
+namespace scf::xc::libxc {
+namespace {
+
+const auto desc = R"()";
+
+} // namespace
+
+using XC_e_t = simde::type::XC_e_type;
+
+template<typename WFType>
+using pt = simde::eval_braket<WFType, XC_e_t, WFType>;
+
+using grid_pt     = simde::MolecularGrid;
+using rho2grid_pt = simde::EDensityCollocationMatrix;
+
+MODULE_CTOR(LibXCEnergy) {
+    using wf_type = simde::type::rscf_wf;
+    satisfies_property_type<pt<wf_type>>();
+    description(desc);
+    add_submodule<grid_pt>("Integration grid");
+    add_submodule<rho2grid_pt>("Density on a grid");
+}
+
+MODULE_RUN(LibXCEnergy) {
+    using wf_type        = simde::type::rscf_wf;
+    const auto& [braket] = pt<wf_type>::unwrap_inputs(inputs);
+
+    const auto& bra_wf = braket.bra();
+    const auto& xc_op  = braket.op();
+    const auto& ket_wf = braket.ket();
+
+    if(bra_wf != ket_wf)
+        throw std::runtime_error("Expected the same basis set");
+
+    const auto func_name = xc_op.functional_name();
+    const auto& P        = xc_op.rhs_particle();
+    const auto& aos      = P.basis_set().ao_basis_set();
+
+    // Molecule from AOs
+    const auto mol = libxc::aos2molecule(aos);
+
+    // Get grid
+    auto& grid_mod   = submods.at("Integration grid");
+    const auto& grid = grid_mod.run_as<simde::MolecularGrid>(mol);
+
+    // Get density on grid
+    auto rho_mod    = submods.at("Density on a grid");
+    const auto& rho = rho_mod.run_as<rho2grid_pt>(grid, P);
+
+    auto x_xc = libxc::libxc_lda_energy_density(func_name, rho);
+
+    // Put weights into a tensor
+    auto weight = libxc::tensorify_weights(grid, get_runtime());
+
+    simde::type::tensor exc_xc;
+    exc_xc("") = weight("i") * x_xc("i");
+
+    auto rv = results();
+    return pt<wf_type>::wrap_results(rv, exc_xc);
+}
+
+} // namespace scf::xc::libxc
diff --git a/src/scf/xc/libxc/libxc_potential.cpp b/src/scf/xc/libxc/libxc_potential.cpp
new file mode 100644
index 0000000..df72d4f
--- /dev/null
+++ b/src/scf/xc/libxc/libxc_potential.cpp
@@ -0,0 +1,82 @@
+/*
+ * Copyright 2022 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "libxc.hpp"
+#include <simde/simde.hpp>
+
+namespace scf::xc::libxc {
+namespace {
+const auto desc = R"(
+Exchange-Correlation Potential via LibXC
+========================================
+)";
+}
+
+using pt            = simde::aos_xc_e_aos;
+using grid_pt       = simde::MolecularGrid;
+using ao_on_grid_pt = simde::AOCollocationMatrix;
+using rho2grid_pt   = simde::EDensityCollocationMatrix;
+
+MODULE_CTOR(LibXCPotential) {
+    satisfies_property_type<pt>();
+    description(desc);
+    add_submodule<grid_pt>("Integration grid");
+    add_submodule<ao_on_grid_pt>("AOs on a grid");
+    add_submodule<rho2grid_pt>("Density on a grid");
+}
+
+MODULE_RUN(LibXCPotential) {
+    const auto& [braket] = pt::unwrap_inputs(inputs);
+
+    const auto& bra_aos = braket.bra();
+    const auto& xc_op   = braket.op();
+    const auto& ket_aos = braket.ket();
+
+    if(bra_aos != ket_aos)
+        throw std::runtime_error("Expected the same basis set!");
+
+    const auto func = xc_op.functional_name();
+    const auto& P   = xc_op.rhs_particle();
+    const auto& aos = bra_aos.ao_basis_set();
+
+    // Get grid
+    auto& grid_mod   = submods.at("Integration grid");
+    const auto& grid = grid_mod.run_as<grid_pt>(libxc::aos2molecule(aos));
+
+    // Get AOs on the grid
+    auto& aos_on_grid_mod   = submods.at("AOs on a grid");
+    const auto& aos_on_grid = aos_on_grid_mod.run_as<ao_on_grid_pt>(grid, aos);
+
+    // Get density on grid
+    auto rho_mod    = submods.at("Density on a grid");
+    const auto& rho = rho_mod.run_as<rho2grid_pt>(grid, P);
+
+    auto dx_xc = libxc::libxc_lda_energy_density_derivative(func, rho);
+
+    // Put weights into a tensor
+    auto weights = tensorify_weights(grid, get_runtime());
+
+    simde::type::tensor vxc, x;
+    x("i") = dx_xc("i") * weights("i");
+
+    auto temp  = libxc::weight_a_matrix(x, aos_on_grid);
+    vxc("m,n") = temp("m,i") * aos_on_grid("n,i");
+
+    auto rv = results();
+    return pt::wrap_results(rv, vxc);
+}
+
+} // namespace scf::xc::libxc
diff --git a/src/scf/xc/xc.cpp b/src/scf/xc/xc.cpp
index 69c9616..a1bca22 100644
--- a/src/scf/xc/xc.cpp
+++ b/src/scf/xc/xc.cpp
@@ -15,15 +15,23 @@
  */
 
 #include "gauxc/gauxc.hpp"
+#include "libxc/libxc.hpp"
 #include "xc.hpp"
 
 namespace scf::xc {
 void load_modules(pluginplay::ModuleManager& mm) {
     gauxc::load_modules(mm);
+    libxc::load_modules(mm);
+    mm.add_module<AOsOnGrid>("AOs on a grid");
     mm.add_module<Gau2Grid>("Gau2Grid");
     mm.add_module<GridFromFile>("Grid From File");
     mm.add_module<Density2Grid>("Density2Grid");
 }
 
-void set_defaults(pluginplay::ModuleManager& mm) { gauxc::set_defaults(mm); }
+void set_defaults(pluginplay::ModuleManager& mm) {
+    gauxc::set_defaults(mm);
+    libxc::set_defaults(mm);
+    mm.change_submod("Density2Grid", "AOs on a grid", "AOs on a grid");
+}
+
 } // namespace scf::xc
diff --git a/src/scf/xc/xc.hpp b/src/scf/xc/xc.hpp
index 5fcf88d..ac19ed8 100644
--- a/src/scf/xc/xc.hpp
+++ b/src/scf/xc/xc.hpp
@@ -19,6 +19,7 @@
 
 namespace scf::xc {
 
+DECLARE_MODULE(AOsOnGrid);
 DECLARE_MODULE(Density2Grid);
 DECLARE_MODULE(Gau2Grid);
 DECLARE_MODULE(GridFromFile);
diff --git a/tests/cxx/integration_tests/xc/libxc_energy.cpp b/tests/cxx/integration_tests/xc/libxc_energy.cpp
new file mode 100644
index 0000000..5ca2daf
--- /dev/null
+++ b/tests/cxx/integration_tests/xc/libxc_energy.cpp
@@ -0,0 +1,74 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../../test_scf.hpp"
+#include <integrals/integrals.hpp>
+using grid_pt = simde::MolecularGrid;
+using rho_pt  = simde::EDensityCollocationMatrix;
+using wf_type = simde::type::rscf_wf;
+using pt      = simde::eval_braket<wf_type, simde::type::XC_e_type, wf_type>;
+
+TEST_CASE("LibXCEnergy") {
+    using float_type = double;
+    using tensorwrapper::operations::approximately_equal;
+
+    pluginplay::ModuleManager mm;
+    scf::load_modules(mm);
+    mm.change_submod("LibXC Energy", "Integration grid", "Grid From File");
+    auto& mod = mm.at("LibXC Energy");
+
+    SECTION("He") {
+        // Assumes build directory is under root and we are running from the
+        // build directory
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/he_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        auto rho    = test_scf::he_density<float_type>();
+        auto aos    = test_scf::he_aos();
+        auto psi    = test_scf::he_wave_function<float_type>();
+        auto func   = chemist::qm_operator::xc_functional::SVWN3;
+        auto xc_hat = test_scf::he_xc<float_type>(func);
+        chemist::braket::BraKet braket(psi, xc_hat, psi);
+
+#ifdef BUILD_LIBXC
+        auto exc = mod.run_as<pt>(braket);
+        simde::type::tensor corr(-1.01982);
+        REQUIRE(approximately_equal(exc, corr, 1e-5));
+#else
+        REQUIRE_THROWS_AS(mod.run_as<pt>(braket), std::runtime_error);
+#endif
+    }
+
+    SECTION("H2") {
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/h2_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        auto rho    = test_scf::h2_density<float_type>();
+        auto aos    = test_scf::h2_aos();
+        auto psi    = test_scf::h2_wave_function<float_type>();
+        auto func   = chemist::qm_operator::xc_functional::SVWN3;
+        auto xc_hat = test_scf::h2_xc<float_type>(func);
+        chemist::braket::BraKet braket(psi, xc_hat, psi);
+
+#ifdef BUILD_LIBXC
+        auto exc = mod.run_as<pt>(braket);
+        simde::type::tensor corr(-0.734458);
+        REQUIRE(approximately_equal(exc, corr, 1e-5));
+#else
+        REQUIRE_THROWS_AS(mod.run_as<pt>(braket), std::runtime_error);
+#endif
+    }
+}
diff --git a/tests/cxx/integration_tests/xc/libxc_potential.cpp b/tests/cxx/integration_tests/xc/libxc_potential.cpp
new file mode 100644
index 0000000..570e825
--- /dev/null
+++ b/tests/cxx/integration_tests/xc/libxc_potential.cpp
@@ -0,0 +1,74 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../../test_scf.hpp"
+#include <integrals/integrals.hpp>
+using grid_pt = simde::MolecularGrid;
+using ao_pt   = simde::AOCollocationMatrix;
+using rho_pt  = simde::EDensityCollocationMatrix;
+using pt      = simde::aos_xc_e_aos;
+
+TEST_CASE("LibXCPotential") {
+    using float_type = double;
+    using tensorwrapper::operations::approximately_equal;
+
+    pluginplay::ModuleManager mm;
+    scf::load_modules(mm);
+    mm.change_submod("LibXC Potential", "Integration grid", "Grid From File");
+    auto& mod = mm.at("LibXC Potential");
+
+    SECTION("He") {
+        // Assumes build directory is under root and we are running from the
+        // build directory
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/he_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        auto rho  = test_scf::he_density<float_type>();
+        auto aos  = test_scf::he_aos();
+        auto func = chemist::qm_operator::xc_functional::SVWN3;
+        simde::type::xc_e_type xc_op(func, simde::type::electron{}, rho);
+        chemist::braket::BraKet braket(aos, xc_op, aos);
+
+#ifdef BUILD_LIBXC
+        auto vxc = mod.run_as<pt>(braket);
+        typename simde::type::tensor::matrix_il_type il{{-0.668319}};
+        simde::type::tensor corr(il);
+        REQUIRE(approximately_equal(vxc, corr, 1e-5));
+#else
+        REQUIRE_THROWS_AS(mod.run_as<pt>(braket), std::runtime_error);
+#endif
+    }
+
+    SECTION("H2") {
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/h2_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        auto rho  = test_scf::h2_density<float_type>();
+        auto aos  = test_scf::h2_aos();
+        auto func = chemist::qm_operator::xc_functional::SVWN3;
+        simde::type::xc_e_type xc_op(func, simde::type::electron{}, rho);
+        chemist::braket::BraKet braket(aos, xc_op, aos);
+
+#ifdef BUILD_LIBXC
+        auto vxc = mod.run_as<pt>(braket);
+        simde::type::tensor corr{{-0.453301, -0.296985},
+                                 {-0.296985, -0.453301}};
+        REQUIRE(approximately_equal(vxc, corr, 1e-5));
+#else
+        REQUIRE_THROWS_AS(mod.run_as<pt>(braket), std::runtime_error);
+#endif
+    }
+}
diff --git a/tests/cxx/test_scf.hpp b/tests/cxx/test_scf.hpp
index a56a0f4..74766ff 100644
--- a/tests/cxx/test_scf.hpp
+++ b/tests/cxx/test_scf.hpp
@@ -82,9 +82,10 @@ inline auto h_basis(NucleiType& hydrogens) {
     using contracted_gaussian_type = typename shell_type::cg_type;
     using center_type = typename atomic_basis_type::shell_traits::center_type;
 
+    // std::vector<double> h_coefs{0.276934, 0.267839, 0.0834737};
     std::vector<double> h_coefs{0.1543289673, 0.5353281423, 0.4446345422};
     std::vector<double> h_exps{3.425250914, 0.6239137298, 0.1688554040};
-    auto cartesian = shell_type::pure_type::cartesian;
+    auto cartesian = shell_type::pure_type::pure;
     shell_type::angular_momentum_type l0{0};
 
     ao_basis_type rv;
@@ -113,7 +114,7 @@ inline auto he_basis(NucleiType& heliums) {
                                  4.4463454220e-01};
     std::vector<double> he_exps{6.3624213940e+00, 1.1589229990e+00,
                                 3.1364979150e-01};
-    auto cartesian = shell_type::pure_type::cartesian;
+    auto cartesian = shell_type::pure_type::pure;
     shell_type::angular_momentum_type l0{0};
 
     ao_basis_type rv;
@@ -218,6 +219,21 @@ inline auto he_cmos() {
     tensor_type e(shape, std::move(e_buffer));
     return cmos_type(std::move(e), he_aos(), he_mos<FloatType>().transform());
 }
+template<typename FloatType>
+inline auto h2_wave_function() {
+    using wf_type        = simde::type::rscf_wf;
+    using index_set_type = typename wf_type::orbital_index_set_type;
+    index_set_type occs{0};
+    return wf_type(occs, h2_cmos<FloatType>());
+}
+
+template<typename FloatType>
+inline auto he_wave_function() {
+    using wf_type        = simde::type::rscf_wf;
+    using index_set_type = typename wf_type::orbital_index_set_type;
+    index_set_type occs{0};
+    return wf_type(occs, he_cmos<FloatType>());
+}
 
 template<typename FloatType>
 inline auto h2_density() {
@@ -269,4 +285,19 @@ inline auto h2_fock() {
     return F;
 }
 
+template<typename FloatType>
+inline auto h2_xc(chemist::qm_operator::xc_functional func) {
+    using many_electrons_type = simde::type::many_electrons;
+    many_electrons_type es(2);
+    auto rho = h2_density<FloatType>();
+    return simde::type::XC_e_type(func, es, rho);
+}
+
+template<typename FloatType>
+inline auto he_xc(chemist::qm_operator::xc_functional func) {
+    using many_electrons_type = simde::type::many_electrons;
+    many_electrons_type es(2);
+    auto rho = he_density<FloatType>();
+    return simde::type::XC_e_type(func, es, rho);
+}
 } // namespace test_scf
diff --git a/tests/cxx/unit_tests/xc/aos_on_grid.cpp b/tests/cxx/unit_tests/xc/aos_on_grid.cpp
new file mode 100644
index 0000000..9022d93
--- /dev/null
+++ b/tests/cxx/unit_tests/xc/aos_on_grid.cpp
@@ -0,0 +1,72 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../../test_scf.hpp"
+#include <iostream>
+#include <pluginplay/pluginplay.hpp>
+#include <scf/xc/libxc/libxc.hpp>
+
+using namespace scf;
+
+using pt = simde::AOCollocationMatrix;
+
+using tensorwrapper::operations::approximately_equal;
+
+TEST_CASE("AOsOnGrid") {
+    pluginplay::ModuleManager mm;
+    scf::load_modules(mm);
+    auto& mod = mm.at("AOs on a grid");
+
+    SECTION("He STO-3G on a realistic grid") {
+        // Assumes build directory is under root and we are running from the
+        // build directory
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/he_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        using grid_pt = simde::MolecularGrid;
+        auto he       = test_scf::make_he<chemist::Molecule>();
+        auto grid     = mm.at("Grid From File").run_as<grid_pt>(he);
+        auto ao_basis = test_scf::he_aos();
+        auto rv       = mod.run_as<pt>(grid, ao_basis.ao_basis_set());
+        auto runtime  = mm.get_runtime();
+        auto weights  = scf::xc::libxc::tensorify_weights(grid, runtime);
+        auto temp     = scf::xc::libxc::weight_a_matrix(weights, rv);
+        auto norm     = scf::xc::libxc::batched_dot(temp, rv, false);
+        typename simde::type::tensor::vector_il_type il{1.0};
+        simde::type::tensor corr(il);
+        REQUIRE(approximately_equal(norm, corr, 1e-6));
+    }
+
+    SECTION("H2 STO-3G on a realistic grid") {
+        // Assumes build directory is under root and we are running from the
+        // build directory
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/h2_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        using grid_pt = simde::MolecularGrid;
+        auto h2       = test_scf::make_h2<chemist::Molecule>();
+        auto grid     = mm.at("Grid From File").run_as<grid_pt>(h2);
+        auto ao_basis = test_scf::h2_aos();
+        auto rv       = mod.run_as<pt>(grid, ao_basis.ao_basis_set());
+        auto runtime  = mm.get_runtime();
+        auto weights  = scf::xc::libxc::tensorify_weights(grid, runtime);
+        auto temp     = scf::xc::libxc::weight_a_matrix(weights, rv);
+        auto norms    = scf::xc::libxc::batched_dot(temp, rv, false);
+        typename simde::type::tensor::vector_il_type il{1.0, 1.0};
+        simde::type::tensor corr(il);
+        REQUIRE(approximately_equal(norms, corr, 1e-5));
+    }
+}
diff --git a/tests/cxx/unit_tests/xc/density2grid.cpp b/tests/cxx/unit_tests/xc/density2grid.cpp
index 36be9a1..122aa2a 100644
--- a/tests/cxx/unit_tests/xc/density2grid.cpp
+++ b/tests/cxx/unit_tests/xc/density2grid.cpp
@@ -17,7 +17,7 @@
 #include "../../test_scf.hpp"
 #include <iostream>
 #include <pluginplay/pluginplay.hpp>
-
+#include <scf/xc/libxc/libxc.hpp>
 using namespace scf;
 
 using pt    = simde::EDensityCollocationMatrix;
@@ -31,7 +31,7 @@ TEST_CASE("Density2Grid") {
 
     chemist::Grid grid; // Value doesn't matter for this test b/c of submodule
 
-    SECTION("H2") {
+    SECTION("Fake AOs on a grid") {
         auto rho = test_scf::h2_density<double>();
         simde::type::tensor ao2grid{{1.0, 2.0, 3.0, 4.0}, {5.0, 6.0, 7.0, 8.0}};
         auto ao_mod =
@@ -42,7 +42,43 @@ TEST_CASE("Density2Grid") {
           });
         mod.change_submod("AOs on a grid", ao_mod);
         auto rv = mod.run_as<pt>(grid, rho);
-        simde::type::tensor corr{11.513088, 20.467712, 31.9808, 46.052352};
+        simde::type::tensor corr{23.0262, 40.9355, 63.9617, 92.1048};
         REQUIRE(approximately_equal(rv, corr, 1e-4));
     }
+
+    SECTION("He STO-3G") {
+        // Get the grid
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/he_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        using grid_pt = simde::MolecularGrid;
+        auto he       = test_scf::make_he<chemist::Molecule>();
+        auto grid     = mm.at("Grid From File").run_as<grid_pt>(he);
+        auto rho      = test_scf::he_density<double>();
+        auto rv       = mod.run_as<pt>(grid, rho);
+        auto runtime  = mm.get_runtime();
+        auto weights  = scf::xc::libxc::tensorify_weights(grid, runtime);
+        simde::type::tensor n_electrons;
+        n_electrons("") = weights("i") * rv("i");
+        simde::type::tensor corr(2.0);
+        REQUIRE(approximately_equal(n_electrons, corr, 1e-6));
+    }
+
+    SECTION("H2 STO-3G") {
+        // Get the grid
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/h2_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        using grid_pt = simde::MolecularGrid;
+        auto he       = test_scf::make_h2<chemist::Molecule>();
+        auto grid     = mm.at("Grid From File").run_as<grid_pt>(he);
+        auto rho      = test_scf::h2_density<double>();
+        auto rv       = mod.run_as<pt>(grid, rho);
+        auto runtime  = mm.get_runtime();
+        auto weights  = scf::xc::libxc::tensorify_weights(grid, runtime);
+        simde::type::tensor n_electrons;
+        n_electrons("") = weights("i") * rv("i");
+        simde::type::tensor corr(2.12336);
+        REQUIRE(approximately_equal(n_electrons, corr, 1e-4));
+    }
 }
diff --git a/tests/cxx/unit_tests/xc/gau2grid.cpp b/tests/cxx/unit_tests/xc/gau2grid.cpp
index d610e90..57938c0 100644
--- a/tests/cxx/unit_tests/xc/gau2grid.cpp
+++ b/tests/cxx/unit_tests/xc/gau2grid.cpp
@@ -17,6 +17,7 @@
 #include "../../test_scf.hpp"
 #include <iostream>
 #include <pluginplay/pluginplay.hpp>
+#include <scf/xc/libxc/libxc.hpp>
 
 using namespace scf;
 
@@ -83,4 +84,32 @@ TEST_CASE("Gau2Grid") {
             REQUIRE(approximately_equal(rv, corr, 1e-6));
         };
     }
+
+    SECTION("A single s Gaussian on a realistic grid") {
+        // Assumes build directory is under root and we are running from the
+        // build directory
+        auto path = std::filesystem::current_path().parent_path();
+        path += "/tests/he_grid.txt";
+        mm.change_input("Grid From File", "Path to Grid File", path);
+        using grid_pt = simde::MolecularGrid;
+        auto he       = test_scf::make_he<chemist::Molecule>();
+        auto grid     = mm.at("Grid From File").run_as<grid_pt>(he);
+        ao_basis_type ao_basis;
+        atomic_bs_type abs("n/a", 1, {0.0, 0.0, 0.0});
+
+        std::vector<float_type> coefs{1.0};
+        std::vector<float_type> exps{1.0};
+        cg_type cg(coefs.begin(), coefs.end(), exps.begin(), exps.end(), 0.0,
+                   0.0, 0.0);
+        abs.add_shell(pure, 0, cg);
+        ao_basis.add_center(std::move(abs));
+        auto rv      = mod.run_as<pt>(grid, ao_basis);
+        auto runtime = mm.get_runtime();
+        auto weights = scf::xc::libxc::tensorify_weights(grid, runtime);
+        simde::type::tensor sum;
+        sum("m") = weights("i") * rv("m,i");
+        // \int d^3r exp(-r^2) = 4pi \int_0^inf dr r^2 exp(-r^2) = pi^(3/2)
+        simde::type::tensor corr{M_PI * std::sqrt(M_PI)};
+        REQUIRE(approximately_equal(sum, corr, 1e-6));
+    }
 }
diff --git a/tests/cxx/unit_tests/xc/libxc/libxc.cpp b/tests/cxx/unit_tests/xc/libxc/libxc.cpp
new file mode 100644
index 0000000..b395da5
--- /dev/null
+++ b/tests/cxx/unit_tests/xc/libxc/libxc.cpp
@@ -0,0 +1,133 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../../../test_scf.hpp"
+#include "xc.h"
+#include <scf/xc/libxc/libxc.hpp>
+
+TEST_CASE("to_libxc_codes") {
+    using namespace chemist::qm_operator;
+    using namespace scf::xc::libxc;
+#ifdef BUILD_LIBXC
+    auto [x, c] = to_libxc_codes(xc_functional::SVWN3);
+    REQUIRE(x == XC_LDA_X);
+    REQUIRE(c == XC_LDA_C_VWN_3);
+
+    auto [x2, c2] = to_libxc_codes(xc_functional::SVWN5);
+    REQUIRE(x2 == XC_LDA_X);
+    REQUIRE(c2 == XC_LDA_C_VWN);
+
+    REQUIRE_THROWS_AS(to_libxc_codes(xc_functional::B3LYP), std::runtime_error);
+#else
+    REQUIRE_THROWS_AS(to_libxc_codes(xc_functional::SVWN3), std::runtime_error);
+#endif
+}
+
+TEST_CASE("libxc_lda_energy_density") {
+    using namespace chemist::qm_operator;
+    using namespace scf::xc::libxc;
+    using tensorwrapper::operations::approximately_equal;
+
+    // I compared these values from a modified Psi4numpy example with 6 angular
+    // and 2 radial points per atom using Psi4's "SVWN" functional. These are
+    // the points for the first batch. The agreement between these values and
+    // the ones output by Psi4 is roughly 1e-3.
+
+    simde::type::tensor rho_on_grid{0.01313525, 0.32141338, 0.01313525,
+                                    0.3214133};
+#ifdef BUILD_LIBXC
+    auto exc = libxc_lda_energy_density(xc_functional::SVWN3, rho_on_grid);
+    simde::type::tensor corr{-0.00280601, -0.182648, -0.00280601, -0.182648};
+    REQUIRE(approximately_equal(exc, corr, 1e-6));
+#else
+    REQUIRE_THROWS_AS(
+      libxc_lda_energy_density(xc_functional::SVWN3, rho_on_grid),
+      std::runtime_error);
+#endif
+}
+
+TEST_CASE("libxc_lda_energy_density_derivative") {
+    using namespace chemist::qm_operator;
+    using namespace scf::xc::libxc;
+    using tensorwrapper::operations::approximately_equal;
+
+    // I compared these values from a modified Psi4numpy example with 6 angular
+    // and 2 radial points per atom using Psi4's "SVWN" functional. These are
+    // the points for the first batch. The agreement between these values and
+    // the ones output by Psi4 is roughly 1e-3.
+
+    simde::type::tensor rho_on_grid{0.01313525, 0.32141338, 0.01313525,
+                                    0.3214133};
+#ifdef BUILD_LIBXC
+    auto exc =
+      libxc_lda_energy_density_derivative(xc_functional::SVWN3, rho_on_grid);
+    simde::type::tensor corr{-0.278091, -0.744822, -0.278091, -0.744822};
+    REQUIRE(approximately_equal(exc, corr, 1e-6));
+#else
+    REQUIRE_THROWS_AS(
+      libxc_lda_energy_density_derivative(xc_functional::SVWN3, rho_on_grid),
+      std::runtime_error);
+#endif
+}
+
+TEST_CASE("tensorify_weights") {
+    using namespace scf::xc::libxc;
+    using tensorwrapper::operations::approximately_equal;
+
+    std::vector<chemist::GridPoint> grid_points;
+    for(std::size_t i = 0; i < 5; ++i)
+        grid_points.push_back({static_cast<double>(i), 0.0, 0.0, 0.0});
+    chemist::Grid grid(grid_points.begin(), grid_points.end());
+
+    auto rv = parallelzone::runtime::RuntimeView();
+    auto w  = tensorify_weights(grid, rv);
+    simde::type::tensor corr{0.0, 1.0, 2.0, 3.0, 4.0};
+    REQUIRE(approximately_equal(w, corr, 1e-8));
+}
+
+TEST_CASE("weight_a_matrix") {
+    using namespace scf::xc::libxc;
+    using tensorwrapper::operations::approximately_equal;
+
+    simde::type::tensor w{1.0, 2.0, 3.0};
+    simde::type::tensor b{
+      {1.0, 4.0, 7.0}, {2.0, 5.0, 8.0}, {3.0, 6.0, 9.0}, {4.0, 10.0, 11.0}};
+    auto rv = weight_a_matrix(w, b);
+    simde::type::tensor corr{{1.0, 8.0, 21.0},
+                             {2.0, 10.0, 24.0},
+                             {3.0, 12.0, 27.0},
+                             {4.0, 20.0, 33.0}};
+    REQUIRE(approximately_equal(rv, corr, 1e-8));
+}
+
+TEST_CASE("batched_dot") {
+    using namespace scf::xc::libxc;
+    using tensorwrapper::operations::approximately_equal;
+
+    simde::type::tensor b{
+      {1.0, 4.0, 7.0}, {2.0, 5.0, 8.0}, {3.0, 6.0, 9.0}, {4.0, 10.0, 11.0}};
+
+    SECTION("Sum row") {
+        auto rv = batched_dot(b, b);
+        simde::type::tensor corr{30.0, 177.0, 315.0};
+        REQUIRE(approximately_equal(rv, corr, 1e-8));
+    }
+    SECTION("sum column") {
+        auto rv = batched_dot(b, b, false);
+        simde::type::tensor corr{66.0, 93.0, 126.0, 237.0};
+        REQUIRE(approximately_equal(rv, corr, 1e-8));
+    }
+}
diff --git a/tests/cxx/unit_tests/xc/libxc/libxc_energy.cpp b/tests/cxx/unit_tests/xc/libxc/libxc_energy.cpp
new file mode 100644
index 0000000..aa1c1eb
--- /dev/null
+++ b/tests/cxx/unit_tests/xc/libxc/libxc_energy.cpp
@@ -0,0 +1,79 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../../../test_scf.hpp"
+
+using grid_pt = simde::MolecularGrid;
+using rho_pt  = simde::EDensityCollocationMatrix;
+using wf_type = simde::type::rscf_wf;
+using pt      = simde::eval_braket<wf_type, simde::type::XC_e_type, wf_type>;
+using tensorwrapper::operations::approximately_equal;
+
+TEST_CASE("LibXCEnergy") {
+    using float_type = double;
+
+    pluginplay::ModuleManager mm;
+    scf::load_modules(mm);
+    auto& mod = mm.at("LibXC Energy");
+
+    auto rho    = test_scf::h2_density<float_type>();
+    auto aos    = test_scf::h2_aos();
+    auto psi    = test_scf::h2_wave_function<float_type>();
+    auto func   = chemist::qm_operator::xc_functional::SVWN3;
+    auto xc_hat = test_scf::h2_xc<float_type>(func);
+    chemist::braket::BraKet braket(psi, xc_hat, psi);
+
+    // I compared these values from a modified Psi4numpy example with 6 angular
+    // and 2 radial points per atom using Psi4's "SVWN" functional. These are
+    // the points for the first batch. The resulting E_xc disagrees with Psi4 by
+    // 1e-2; however, using the "correct" values from libxc_lda_energy_density
+    // (which differ from Psi4 by about 1e-3) reproduces the correct value here
+    //  to 1e-6, i.e., this test is consistent with the libxc_lda_energy_density
+    // test.
+
+    // For this test only the weights matter (we hardcode the density array)
+    using grid_point = chemist::GridPoint;
+    std::vector<grid_point> grid_points;
+    grid_points.push_back(grid_point(15.80337241, 0.0, 0.0, 0.0));
+    grid_points.push_back(grid_point(0.03961399, 0.0, 0.0, 0.0));
+    grid_points.push_back(grid_point(15.80337241, 0.0, 0.0, -1.3984));
+    grid_points.push_back(grid_point(0.03961399, 0.0, 0.0, -1.3984));
+    chemist::Grid grid(grid_points.begin(), grid_points.end());
+
+    auto grid_mod = pluginplay::make_lambda<grid_pt>([&](auto&& mol) {
+        REQUIRE(mol.size() == 2);
+        return grid;
+    });
+
+    auto rho_mod =
+      pluginplay::make_lambda<rho_pt>([&](auto&& grid_in, auto&& P) {
+          REQUIRE(grid_in == grid);
+          REQUIRE(P == rho);
+          return simde::type::tensor(
+            {0.01313525, 0.32141338, 0.01313525, 0.3214133});
+      });
+
+    mod.change_submod("Integration grid", grid_mod);
+    mod.change_submod("Density on a grid", rho_mod);
+
+#ifdef BUILD_LIBXC
+    auto exc = mod.run_as<pt>(braket);
+    simde::type::tensor corr(-0.1031596741234082);
+    REQUIRE(approximately_equal(exc, corr, 1e-6));
+#else
+    REQUIRE_THROWS_AS(mod.run_as<pt>(braket), std::runtime_error);
+#endif
+}
diff --git a/tests/cxx/unit_tests/xc/libxc/libxc_potential.cpp b/tests/cxx/unit_tests/xc/libxc/libxc_potential.cpp
new file mode 100644
index 0000000..4de4005
--- /dev/null
+++ b/tests/cxx/unit_tests/xc/libxc/libxc_potential.cpp
@@ -0,0 +1,72 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../../../test_scf.hpp"
+
+using grid_pt = simde::MolecularGrid;
+using ao_pt   = simde::AOCollocationMatrix;
+using rho_pt  = simde::EDensityCollocationMatrix;
+using pt      = simde::aos_xc_e_aos;
+
+TEST_CASE("LibXCPotential") {
+    using float_type = double;
+    using tensorwrapper::operations::approximately_equal;
+
+    pluginplay::ModuleManager mm;
+    scf::load_modules(mm);
+    mm.change_submod("LibXC Potential", "Integration grid", "Grid From File");
+    auto& mod = mm.at("LibXC Potential");
+
+    auto rho  = test_scf::h2_density<float_type>();
+    auto aos  = test_scf::h2_aos();
+    auto func = chemist::qm_operator::xc_functional::SVWN3;
+
+    // For this test only the weights matter (we hardcode the density array)
+    using grid_point = chemist::GridPoint;
+    std::vector<grid_point> grid_points;
+    grid_points.push_back(grid_point(15.80337241, 0.0, 0.0, 0.0));
+    grid_points.push_back(grid_point(0.03961399, 0.0, 0.0, 0.0));
+    grid_points.push_back(grid_point(15.80337241, 0.0, 0.0, -1.3984));
+    grid_points.push_back(grid_point(0.03961399, 0.0, 0.0, -1.3984));
+    chemist::Grid grid(grid_points.begin(), grid_points.end());
+
+    auto grid_mod = pluginplay::make_lambda<grid_pt>([&](auto&& mol) {
+        REQUIRE(mol.size() == 2);
+        return grid;
+    });
+
+    auto rho_mod =
+      pluginplay::make_lambda<rho_pt>([&](auto&& grid_in, auto&& P) {
+          REQUIRE(grid_in == grid);
+          REQUIRE(P == rho);
+          return simde::type::tensor(
+            {0.01313525, 0.32141338, 0.01313525, 0.3214133});
+      });
+
+    mod.change_submod("Integration grid", grid_mod);
+    mod.change_submod("Density on a grid", rho_mod);
+
+    simde::type::xc_e_type xc_op(func, simde::type::electron{}, rho);
+    chemist::braket::BraKet braket(aos, xc_op, aos);
+
+#ifdef BUILD_LIBXC
+    auto vxc = mod.run_as<pt>(braket);
+    simde::type::tensor corr{{-1.83222, -0.402489}, {-0.402489, -0.0886007}};
+    REQUIRE(approximately_equal(vxc, corr, 1e-5));
+#else
+    REQUIRE_THROWS_AS(mod.run_as<pt>(braket), std::runtime_error);
+#endif
+}
diff --git a/tests/h2_grid.txt b/tests/h2_grid.txt
new file mode 100644
index 0000000..4f3ecf9
--- /dev/null
+++ b/tests/h2_grid.txt
@@ -0,0 +1,58200 @@
+9.575077745076111e-05 0.0 0.0 5.046116106512906e-14
+-9.575077745076111e-05 0.0 0.0 5.046116106512906e-14
+0.0 9.575077745076111e-05 0.0 5.046116106512906e-14
+0.0 -9.575077745076111e-05 0.0 5.046116106512906e-14
+0.0 0.0 9.575077745076111e-05 5.046116106512906e-14
+0.0 0.0 -9.575077745076111e-05 5.046116106512906e-14
+6.770602403931715e-05 6.770602403931715e-05 0.0 1.618555604132174e-13
+6.770602403931715e-05 -6.770602403931715e-05 0.0 1.618555604132174e-13
+-6.770602403931715e-05 6.770602403931715e-05 0.0 1.618555604132174e-13
+-6.770602403931715e-05 -6.770602403931715e-05 0.0 1.618555604132174e-13
+6.770602403931715e-05 0.0 6.770602403931715e-05 1.618555604132174e-13
+6.770602403931715e-05 0.0 -6.770602403931715e-05 1.618555604132174e-13
+-6.770602403931715e-05 0.0 6.770602403931715e-05 1.618555604132174e-13
+-6.770602403931715e-05 0.0 -6.770602403931715e-05 1.618555604132174e-13
+0.0 6.770602403931715e-05 6.770602403931715e-05 1.618555604132174e-13
+0.0 6.770602403931715e-05 -6.770602403931715e-05 1.618555604132174e-13
+0.0 -6.770602403931715e-05 6.770602403931715e-05 1.618555604132174e-13
+0.0 -6.770602403931715e-05 -6.770602403931715e-05 1.618555604132174e-13
+5.528173713631289e-05 5.528173713631289e-05 5.528173713631289e-05 1.577921808935537e-13
+5.528173713631289e-05 5.528173713631289e-05 -5.528173713631289e-05 1.577921808935537e-13
+5.528173713631289e-05 -5.528173713631289e-05 5.528173713631289e-05 1.577921808935537e-13
+5.528173713631289e-05 -5.528173713631289e-05 -5.528173713631289e-05 1.577921808935537e-13
+-5.528173713631289e-05 5.528173713631289e-05 5.528173713631289e-05 1.577921808935537e-13
+-5.528173713631289e-05 5.528173713631289e-05 -5.528173713631289e-05 1.577921808935537e-13
+-5.528173713631289e-05 -5.528173713631289e-05 5.528173713631289e-05 1.577921808935537e-13
+-5.528173713631289e-05 -5.528173713631289e-05 -5.528173713631289e-05 1.577921808935537e-13
+6.427724261443802e-05 6.427724261443802e-05 3.008460646567491e-05 1.5879217717108558e-13
+2.76955832589952e-05 2.76955832589952e-05 8.737345545595249e-05 1.4603868996518114e-13
+4.25797309133779e-05 4.25797309133779e-05 7.444558021208408e-05 1.5624602826144115e-13
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diff --git a/tests/he_grid.txt b/tests/he_grid.txt
new file mode 100644
index 0000000..54860e2
--- /dev/null
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