Izlaganje sa skupa

Population Analysis of Pair Densities - A Study of Bassis Set Dependence

R. Ponec ; Institute of Chemical Process Fundamentals, Academy of Sciences of Czech Republic, Prague 6, Suchdol 2, 16502 Czech Republic
F. Uhlik ; Institute of Chemical Process Fundamentals, Academy of Sciences of Czech Republic, Prague 6, Suchdol 2, 16502 Czech Republic
D. L. Cooper ; Department of Chemistry, University of Liverpool, P.O. Box 147, Liverpool L69 3BX, United Kingdom

Sažetak

Based on work reported by several authors, one of us (RP) has introduced a Mulliken-like population analysis of pair densities. This scheme, introduced first at the semi-empirical level, was subsequently generalised both for SCF and for post-SCF ab initio methods. A potential problem is the basis set dependence that can be expected for all kinds of Mulliken-like approaches. The main purpose of the present study is to quantify this basis set dependence for a range of simple molecules, using basis sets ranging from STO-3Gto TZVP quality. It is shown, except for lowquality basis sets, that the »effective«pair populations derived from ab initio SCF calculations are relatively insensitive to the choice of basis set.

Ključne riječi

Hrčak ID:

176552

URI

https://hrcak.srce.hr/176552

Datum izdavanja:

1.2.1995.

Posjeta: 908 *