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.
Copyright Owner
American Chemical Society
Copyright Date
2010
Language
en
File Format
application/pdf
Recommended Citation
Roskop, Luke and Gordon, Mark S., "ORMAS-SCF Study of Silicon (100) Surface Clusters" (2010). Chemistry Publications. 535.
https://lib.dr.iastate.edu/chem_pubs/535
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 114 (2010): 8817, doi:10.1021/jp101800z. Copyright 2010 American Chemical Society.