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On the use of frozen orbitals in molecular orbital cluster calculations: Cl on Si(111) |
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| Authors: | J Masip J Rubio |
| Institution: | Department of Quimica Fisica, Facultat de Quimica de Tarragona, Universitat de Barcelona. Pça. Imperial Tarraco s/n 43005 Tarragona, Spain Department de Fisicoquimica Aplicada, Facultat de Farmacia, Universitat de Barcelona, Avda. Diagonal s/n. 08028 Barcelona, Spain |
| Abstract: | By using the corresponding orbital transformation a quantitative criterion is found for the MOs that can be kept fixed during calculations using a perturbative SCF procedure. Results obtained keeping fixed a subset of molecular orbitals are quantitatively in agreement with those obtained by using the canonical SCF procedure but with a considerable saving of computer time in the SCF step. |
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