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:
We review “Hilbert space basis-set reduction” (BSR) as an approach to reduce the computational effort of accurate correlation calculations for large basis sets. We partition the single-particle basis into a small “internal” and a large “external” set. We use the MRCI method for the calculation for that part of configuration space in which only internal orbitals are occupied and perturbatively correct for the remaining configurations using a method similar to Shavitt's Bk method. The present implementation approximates the MRCI result for the unpartitioned basis set, with a significantly reduced computational effort. To demonstrate the viability of the method, we present results for selected states of small molecules (Be2, CH2, O3). For the examples investigated, we find that relative energy differences can be reproduced to an accuracy of approximately 1 kcal/mol with a significant computational saving. © 1996 John Wiley & Sons, Inc.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
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