Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O

Ludwik Adamowicz, Rodney J. Bartlett

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

A procedure is proposed to generate extended floating spherical gaussian orbital (FSGO) basis sets for molecular SCF calculations by projecting large basis set SCF results onto FSGOs. This replaces the need for repeated evaluation of energy integrals and SCF iterations for extensive non-linear optimizations of FSGOs.

Original languageEnglish (US)
Pages (from-to)167-170
Number of pages4
JournalChemical Physics Letters
Volume105
Issue number2
DOIs
StatePublished - Mar 9 1984
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H<sub>2</sub>O'. Together they form a unique fingerprint.

  • Cite this