ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A new way of computing two-electron integrals over Slater functions by means of optimized Gaussian expansions is proposed. Expansions up to five terms have been optimized for 1s, 2s, and 2p STOs and applied to the computation of many-center two-electron integrals. All these integrals can be quickly evaluated and the SCF energy computed from them is very accurate.
Zusätzliches Material:
5 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560430209