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

✍ Scribed by Ludwik Adamowicz; Rodney J. Bartlett

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 398 KB
Volume: 110
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85442-1

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✦ Synopsis

A procedure previousiy described for representin: Iarge basis SCFresultsin rerms of a smalicr floating spherical Gaussian orbital (FSGO) basis set is generalized IO apply to the virrual orbit& from 111~ SCF calculation. This provides 3 rnc~hod for systematically reducing the dimensions of the virtual space or replacing the virtual orbit& with a simpler, compact bssis set. The merhod is illusrrared by applicarion IO Lill.

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Extended floating spherical Gaussian bas

Extended floating spherical Gaussian basis sets for Molecules. FSGO basis for use in advanced correlated calculations of electronic structures

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

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A procedure is proposed to generate extended floating spherial sawsian orbital (FSGO) basis sets for molecular SCF ulculations by projecting large basis set SCF results onro FSGOs. This replaces rhc riced for rcpcared evaluation of energ inregrals and SCF iterations for exrensive non-bnear optimizat