Supplementarydandffunctions in molecular wave functions at large and small internuclear separations
作者:
Eric Magnusson,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1993)
卷期:
Volume 14,
issue 1
页码: 67-74
ISSN:0192-8651
年代: 1993
DOI:10.1002/jcc.540140111
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractThe CO, CO2, CS, CIF, and SO2molecules were used to test the dependence of supplementarydandffunction exponents to changes in bond lengths and bond angles in MO calculations utilizing Gaussian basis sets in Hartree–Fock and Moller–Plesset calculations. Using Dunning–Hay double zeta basis sets, optimizations were performed at internuclear separations from 100–200 pm and beyond. The energy cost of not reoptimizingdfunction exponents when bonds are stretched or compressed is much smaller for correlated calculations than for those at the Hartree–Fock level and is greatest at the lower end of the range of internuclear distances. The problem is much less serious at all levels when multiple sets ofdfunctions are used. © 1993 John Wiley
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