In attempting to run the hooh_1d examples using the Psi4 package (run_local, native_opt), the Psi4 calculations fail with the error message shown at the bottom of this issue.
According to the Psi4 forum, fixed dihedral should be replaced with either ranged_dihedral or frozen_dihedral:
https://forum.psicode.org/t/fixed-dihedral-is-not-a-valid-option/2702/5
RuntimeError:
Fatal Error: FIXED_DIHEDRAL is not a valid option.
Error occurred in file: /home/conda/feedstock_root/build_artifacts/psi4_1780030258513/work/psi4/src/psi4/liboptions/liboptions.h on line: 55
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
Printing out the relevant lines from the Psithon --> Python processed input file:
O -0.7280529 0.0249612 0.0239861
O 0.7276203 0.0331619 -0.0269670
H 0.9078226 -0.4139438 0.8146563
""")
core.IO.set_default_namespace("")
--> core.set_local_option("OPTKING", "FIXED_DIHEDRAL", "("" 1 2 3 4 -120.000000 "")")
core.set_global_option("BASIS", "cc-pvdz")
core.set_global_option("GEOM_MAXITER", 100)
optimize('mp2')
!----------------------------------------------------------------------------------!
! !
! Fatal Error: FIXED_DIHEDRAL is not a valid option. !
! Error occurred in file: /home/conda/feedstock_root/build_artifacts/psi4_17800302 !
! 58513/work/psi4/src/psi4/liboptions/liboptions.h on line: 55 !
! The most recent 5 function calls were: !
! psi::PsiException::PsiException(std::__cxx11::basic_string<char, !
! std::char_traits, std::allocator >, char const*, int) !
! !
!----------------------------------------------------------------------------------!
In attempting to run the hooh_1d examples using the Psi4 package (run_local, native_opt), the Psi4 calculations fail with the error message shown at the bottom of this issue.
According to the Psi4 forum, fixed dihedral should be replaced with either ranged_dihedral or frozen_dihedral:
https://forum.psicode.org/t/fixed-dihedral-is-not-a-valid-option/2702/5
RuntimeError:
Fatal Error: FIXED_DIHEDRAL is not a valid option.
Error occurred in file: /home/conda/feedstock_root/build_artifacts/psi4_1780030258513/work/psi4/src/psi4/liboptions/liboptions.h on line: 55
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
Printing out the relevant lines from the Psithon --> Python processed input file:
O -0.7280529 0.0249612 0.0239861
O 0.7276203 0.0331619 -0.0269670
H 0.9078226 -0.4139438 0.8146563
""")
core.IO.set_default_namespace("")
--> core.set_local_option("OPTKING", "FIXED_DIHEDRAL", "("" 1 2 3 4 -120.000000 "")")
core.set_global_option("BASIS", "cc-pvdz")
core.set_global_option("GEOM_MAXITER", 100)
optimize('mp2')
!----------------------------------------------------------------------------------!
! !
! Fatal Error: FIXED_DIHEDRAL is not a valid option. !
! Error occurred in file: /home/conda/feedstock_root/build_artifacts/psi4_17800302 !
! 58513/work/psi4/src/psi4/liboptions/liboptions.h on line: 55 !
! The most recent 5 function calls were: !
! psi::PsiException::PsiException(std::__cxx11::basic_string<char, !
! std::char_traits, std::allocator >, char const*, int) !
! !
!----------------------------------------------------------------------------------!