Extended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations

Ludwik Adamowicz, Rodney J. Bartlett

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A procedure previously described for representing large basis SCF results in terms of a smaller floating spherical Gaussian orbital (FSGO) basis set is generalized to apply to the virtual orbitals from the SCF calculation. This provides a method for systematically reducing the dimensions of the virtual space or replacing the virtual orbitals with a simpler, compact basis set. The method is illustrated by application to Lill.

Original languageEnglish (US)
Pages (from-to)361-364
Number of pages4
JournalChemical Physics Letters
Volume110
Issue number4
DOIs
StatePublished - Oct 5 1984
Externally publishedYes

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floating
orbitals
Molecules
self consistent fields
molecules
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. Alternative correlating orbitals for molecular energy calculations. / Adamowicz, Ludwik; Bartlett, Rodney J.

In: Chemical Physics Letters, Vol. 110, No. 4, 05.10.1984, p. 361-364.

Research output: Contribution to journalArticle

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