Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-2010

Journal or Book Title

Journal of Physical Chemistry A

Volume

114

Issue

33

First Page

8817

Last Page

8823

DOI

10.1021/jp101800z

Abstract

An occupation restricted multiple active space (ORMAS) study of clusters that represent the silicon(100) surface (up to nine surface dimers) is discussed. The accuracy of three different active orbital ORMAS partition schemes for Si(100) surface clusters are compared. In addition to ORMAS-SCF calculations, generalized valence bond-perfect pairing (GVB-PP) properties are generated for comparison purposes. The ability of ORMAS to generate a reliable multiconfigurational zeroth-order wave function is systematically tested and when possible is compared to the full complete active space self-consistent field (CASSCF) method. This provides good benchmarks for the accuracy of ORMAS compared to CASSCF. It is demonstrated that ORMAS consistently provides a high degree of accuracy with a significantly reduced computational effort relative to a CASSCF calculation. For the largest cluster, for which a full CASSCF calculation is not possible, ORMAS predicts that the Si(100) surface dimers are symmetric.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 114 (2010): 8817, doi:10.1021/jp101800z. Copyright 2010 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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