Skip to content

Integration of Gaussian Type Orbitals (GTO) for Hartree-Fock Calculation. Updating from F to Fortran 2008 with co-arrays (CAF). Integral Package originally obtained from NWChem

Notifications You must be signed in to change notification settings

CloudChemScientific/HF-INTEGRALS

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

20 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

This integral drives has been obtained from the NWChem Software Packackge: https://github.com/nwchemgit/nwchem The goal of this project is to generate more structure and readability in the code and make it faster. The latter is achieved by rewriting code to modern Fortran (2008), use of co-array Fortran (CAT) and other techniques.

Sources:

Molecular Electronic‐Structure Theory Author(s):Trygve Helgaker, Poul Jørgensen, Jeppe Olsen First published:11 August 2000 Print ISBN:9780471967552 |Online ISBN:9781119019572 |DOI:10.1002/9781119019572 Copyright © 2000 John Wiley & Sons, Ltd

Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory Paperback – 2 juli 1996 by Szabo and Ostlund.

About

Integration of Gaussian Type Orbitals (GTO) for Hartree-Fock Calculation. Updating from F to Fortran 2008 with co-arrays (CAF). Integral Package originally obtained from NWChem

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages