ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Two minimal contracted Gaussian-type orbital (CGTO) sets are developed for the transition metal atoms. The expansion terms for the first set, MINI-3, are 4, 3, 3, and 3 for s-type CGTOs and others are all three. The abbreviation would be (4333/33/3) where the slash divides symmetry. The expansion terms for the other set, MINI-4, is (4333/43/4). The split-type basis sets, MIDI-3 and MIDI-4, are derived directly from MINI-3 and MINI-4, MINI-3 and MIDI-3 provide the outer-shell orbital energies which are far better than those by single-zeta (SZ) STOs. MINI-4 and MIDI-4 provide the outer-shell orbital energies which are almost as good as those by double-zeta (DZ) STOs. The total energies given by the present sets are better than those of SZ except for MINI-3 for Sc and Ti: the energies by MINI-4 and MIDI-4 are only 0.8-1.7 a.u. higher than DZ. The basis sets were tested on the Cu2 molecule, where a large basis set was also used.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540020310
