An atomic Dirac-Fock-Roothaan program

Osamu Matsuoka, Yoshihiro Watanabe

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25 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)218-234
Number of pages17
JournalComputer Physics Communications
Volume139
Issue number2
DOIs
Publication statusPublished - Sep 15 2001

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All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

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