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Journal of Molecular Structure: THEOCHEM

Volumn 455, Issue 2-3, 1998, Pages 165-173

Floating basis functions in ab initio MO calculations: Performance of the DIIS method and computation of vibrational contributions to electric properties

(2) Simon, Sílvia a Duran, Miquel a

a UNIVERSITY OF GIRONA (Spain)

Author keywords

Ab initio molecular orbital calculations; DIIS; Floating basis functions; Geometry optimization; Static molecular electrical properties

Indexed keywords

EID: 0346548749 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(98)00114-6 Document Type: Article

Times cited : (2)

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