๐”– Bobbio Scriptorium
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Extended basis set studies of hydrocarbon molecular orbital energies

โœ Scribed by J.S. Binkley; J.A. Pople; W.J. Hehre


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
553 KB
Volume
36
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES


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โœ Ludwik Adamowicz; Rodney J. Bartlett ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 398 KB

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 virtua

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Minimal basis set LCAO SCF calculations on SzN2, (SN)z, and (SN)3 have been carried out. A number of electronic configurations for each species were investigated. Triplet states of SzNz and <SN)= and a quartet state of (SN)3 were found to be lowest in energy at rhis level of calculation. The S2N2 mo