Skip to content

duykhoidang/rust_chem

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

2 Commits
 
 
 
 
 
 
 
 

Repository files navigation

Small rust program to compute 1- and 2-electron integrals as well as restricted Hartree Fock energies.

Build with cargo build and run with cargo run.

Current main function requires manual specification of Gaussian functions to include and nuclear coordinates. Future commits may create functionality to read xyz files and formatted basis set inputs.

About

Hartree-Fock in rust

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages