An atomic Dirac–Fock–Roothaan program ☆ |量子化学数据集|原子结构数据集

Abstract
An atomic Dirac–Fock–Roothaan program is described for generalized average energy of configurations using Gaussian-type basis functions. It can treat three kinds of atomic nuclear models of point charge, uniformly charged sphere, and Gaussian proton-charge distribution. It runs within first memories or uses disk file for intermediate storage of two-electron integrals so that any calculations using basis sets of very large sizes can be performed.

Title of program: DFRATOM
Catalogue Id: ADOK_v1_0

Nature of problem
The Dirac-Fock-Roothaan equations for 4-component atomic orbitals are solved using Gaussian-type basis functions. The program provides atomic total energies, orbital energies, and radial expectation values as well as atomic self-consistent-field orbitals.

Versions of this program held in the CPC repository in Mendeley Data
ADOK_v1_0; DFRATOM; 10.1016/S0010-4655(01)00198-9

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)