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 Citations (Scopus)

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

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floating
self consistent fields
Molecules
molecules
iteration
orbitals
optimization
evaluation
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O. / Adamowicz, Ludwik; Bartlett, Rodney J.

In: Chemical Physics Letters, Vol. 105, No. 2, 09.03.1984, p. 167-170.

Research output: Contribution to journalArticle

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