ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The new contracted Gaussian-type orbitals (CGTOs) for molecular calculations have been developed from Li to Ne. The CGTOs are minimal type, i.e. composed of two s-type CGTOs, s1, s2, and one p-type CGTO, p1. They are new family of CGTOs given by Tatewaki and Huzinaga, and others. In the previous works three primitive GTOs are used for s2, which is the main part of the 2s orbital, whereas four primitive GTOs are employed in the present work. The sets generated are [54/5], [64/5], [64/6], [74/6], and [74/7]. In almost all the cases the errors in the 2s and 2p orbital energies are smaller than those of DZ. The resulting 2s orbitals are close to the orbitals of the uncontracted GTO sets, (13/n) and (14/n) of Duijneveldt. It is found that the 2s and 2p orbitals given by [64/6], [74/6], and [74/7] are satisfactorily near to those of Hartree-Fock. The basis sets [54/5], [64/6], and [74/7] are applied to the N2 molecule in the split valence forms of [5211/311], [6211/3111], and [7211/4111]. Adding the d-type polarization functions from one through three, the quality of the basis sets has been examined. All of the three sets show good behavior and the sets augmented with three d-type polarization functions give almost entirely the same results as the very extended basis set.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540060311
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