An atomic Gaussian-type orbital roothaan-hartree-fock program
收藏NIAID Data Ecosystem2026-03-11 收录
下载链接：
https://elsevier.digitalcommonsdata.com/datasets/mdk37zw86g
下载链接
链接失效反馈官方服务：
资源简介：
Title of program: HSCF
Catalogue Id: AAFI_v1_0
Nature of problem
The non-relativistic Roothan-Hartree-Fock equations are set up and solved using an analytical basis of Gaussian-type orbitals. This provides atomic total energies and orbital energies in a given basis set which may be further used in analyzing results obtained in molecular calculations using the same basis set.
Versions of this program held in the CPC repository in Mendeley Data
AAFI_v1_0; HSCF; 10.1016/0010-4655(83)90098-X
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2019-11-11
