ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio self-consistent field (SCF) calculations are performed with the standard 6-31G* basis set for all-trans conjugated oligomers C2n+2H2n+4. The canonical occupied and virtual molecular orbitals (MOs) are separately localized by unitary transformations. Due to the localization, the perturbation operator is partitioned into two-particle and into single-particle terms; the MBPT is, therefore, a double-perturbation expansion in this case. By using the localized representation of the MBPT, the correlation energy contributions can be partitioned into local and nonlocal effects. It can be shown that the local effects are very important and well transferable, which makes possible the calculation of the correlation energy of larger molecules if the localized molecular orbitals (occupied and virtual) of smaller related molecules are known. © 1994 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520113
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