/Hartree-Fock

Simple Hartree-Fock codes in Python, C++, fortran

Primary LanguageFortran

Hartree-Fock codes

Simple Hartree-Fock codes in Python, C++, fortran. Hope first year grads in computational chemistry or so may find these useful for their 'Hartree-Fock coding project'

NOTES:

  • The F90 code has only integral calculation kernel for s orbital and is mainly based on the Szabo and Ostlund book: "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory".
  • The C++ code used the integrals generated by Psi4. There is a simple scf.py code to do it if you wanna compute these integral yourself or for other molecules rather than water.
  • The Python code needs the PySCF installed for the integrals