Investigation of a hybrid TCSCF-DFT procedure

被引：26

作者：

Borowski, P

Jordan, KD

Nichols, J ^{[1
]}

Nachtigall, P

机构：

[1] Pacific NW Natl Lab, Environm Mol Sci Lab, High Performance Computat Chem Grp, Richland, WA 99352 USA

[2] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[3] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, CZ-18223 Prague 8, Czech Republic

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1998年 / 99卷 / 02期

关键词：

density functional theory; two-configurational self-consistent field;

D O I：

10.1007/s002140050315

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 tripler states of B-2 and C2H4. The hybrid procedures permit self-consistent determination of the orbitals in both the TCSCF and Kohn-Sham subspaces.

引用

收藏

页码：135 / 140

页数：6

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