ISSN:
1432-2234
Schlagwort(e):
Key words: MNDO
;
Configuration interaction
;
Analytical derivatives
;
Z-vector
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract. Using the Z-vector formalism the analytical gradient of the energy in small CI expansions is derived and implemented for semiempirical MNDO-type methods. The computation time is shown to scale as O(N 3) with the size of the system, with the memory requirements growing as O(N 2). The evaluation of the analytical gradient is significantly faster than the underlying SCF and CI calculations, so that routine full geometry optimizations at the semiempirical CI level become possible for large systems.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140050271
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