In:
Collection of Czechoslovak Chemical Communications, Institute of Organic Chemistry & Biochemistry, Vol. 53, No. 10 ( 1988), p. 2250-2265
Kurzfassung:
The use of large STO-NG expansions for testing algorithms and procedures designed for the calculation of many-center molecular integrals with Slater basis functions was previously proposed. Expansions up to the STO-12G for the 1 s and 2 s cases and a method for calculating integrals involving higher quantum numbers were there reported. Here, we present the corresponding expansions from STO-13G to STO-27G. Further tests on the convergence in the integral calculations with the new expansions are also included and the results are compared with those obtained previously. These new expansions are necessary when highly accurate comparisons are required.
Materialart:
Online-Ressource
ISSN:
0010-0765
,
1212-6950
DOI:
10.1135/cccc19882250
Sprache:
Englisch
Verlag:
Institute of Organic Chemistry & Biochemistry
Publikationsdatum:
1988