ISSN:
1432-2234
Keywords:
Energy gradient
;
Differentiation of electronic integrals, analytical ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01151956
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