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

Ludwik Adamowicz; Rodney J. Bartlett

doi:10.1016/0009-2614(84)85642-0

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

Ludwik Adamowicz, Rodney J. Bartlett

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	167-170
Number of pages	4
Journal	Chemical Physics Letters
Volume	105
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(84)85642-0
State	Published - Mar 9 1984
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(84)85642-0

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title = "Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O",

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.",

author = "Ludwik Adamowicz and Bartlett, {Rodney J.}",

note = "Funding Information: l This research was supported by the Office of Naval Re-search under conwxt No. N00014-810622.",

year = "1984",

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doi = "10.1016/0009-2614(84)85642-0",

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T1 - Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O

AU - Adamowicz, Ludwik

AU - Bartlett, Rodney J.

N1 - Funding Information: l This research was supported by the Office of Naval Re-search under conwxt No. N00014-810622.

PY - 1984/3/9

Y1 - 1984/3/9

N2 - 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.

AB - 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.

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

Abstract

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