ISSN:
1432-2234
Schlagwort(e):
Energy gradient
;
Differentiation of electronic integrals, analytical ∼
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract A computer program POLYGRAD based on the POLYATOM/1 system is presented which evaluates analytically the energy gradient using thes-type and Cartesianp-type Gaussian basis functions. Model calculations on hydrogen peroxide were made to compare the accuracy and the computer time involved in the analytical and numerical determinations of the energy gradient.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01151956
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