ISSN:
0192-8651
Keywords:
basis set
;
Gaussian-type function
;
Hartree-Fock energy
;
Ab initio calculations
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Small split-valence Gaussian 3-21SP and 4-22SP basis sets, previously reported for the first-row atoms [Chem. Phys. Lett., 229, 151 (1996)], have been extended for the second-row elements of the Periodic Table. The total energies of the ground states of the second-row atoms calculated with the new basis sets are significantly lower than those obtained with the well-known 3-21G (J. Am. Chem. Soc., 104, 2797 (1982)] and 4-31G [J. Chem. Phys., 56, 5255 (1972)] basis sets. This is because, as first noted in our previous work for first-row atoms, that the 3-21G and 4-31G basis sets only correspond to a local minimum of the Hartree-Fock energy functional, which is relatively far from its global minimum. The proposed basis sets have been tested by performing geometry optimizations and calculations of normal frequencies in the harmonic approximation of some diatomic and polyatomic molecules at the Hartree-Fock level. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1200-1210
Additional Material:
16 Tab.
Type of Medium:
Electronic Resource
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