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Investigation of a hybrid TCSCF-DFT procedure |
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| Authors: | P. Borowski K. D. Jordan J. Nichols P. Nachtigall |
| Affiliation: | (1) Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA, US;(2) High Performance Computational Chemistry Group, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352, USA, US;(3) J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, CZ-182 23 Prague 8, Czech Republic, XX |
| Abstract: | In this work a family of hybrid TCSCF-DFT procedures for treating inherently two-configurational species is introduced and applied to the low-lying singlet and triplet states of B2 and C2H4. The hybrid procedures permit self-consistent determination of the orbitals in both the TCSCF and Kohn-Sham subspaces. Received: 15 October 1997 / Accepted: 13 January 1998 |
| Keywords: | : Density functional theory Two-configurational self-consistent field |
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