ISSN:
0020-7608
Keywords:
generator coordinate Hartree-Fock
;
Gaussian basis sets
;
second-row atoms
;
diatomic molecules
;
Hartree-Fock energies
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The generator coordinate Hartree-Fock (GCHF) method is employed as a criterion for the selection of a 18s12p Gaussian basis for the atoms Na-Ar. The role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. The extended basis is then contracted to (10s6p) by a standard procedure and in combination with the previously contracted (7s5p) Gaussian basis for the atoms Li-Ne is enriched with polarization functions. This basis is tested for AlF, SiO, PN, BCl, and P2. The properties of interest were HF total energies, MP2 dipolar moments, bond distances, and dissociation energies. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 927-934, 1997
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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