ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Semilocal pseudopotential operators can be expressed as a linear combination of nonlocal (projection) operators. Pseudopotential operator integrals over a molecular basis set are therefore reduced to linear combinations of overlap integrals products. Molecular calculations indicate that sufficient precision can be achieved with a limited number of nonlocal operators. Analytic derivatives of pseudopotential integrals are easily deduced and implemented in a standard quantum chemistry program.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540090404
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