Investigation of a hybrid TCSCF-DFT procedure

P. Borowski; K. D. Jordan; J. Nichols; P. Nachtigall

doi:10.1007/s002140050315

Investigation of a hybrid TCSCF-DFT procedure

P. Borowski
, K. D. Jordan
, J. Nichols
, P. Nachtigall

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

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.

Original language	English
Pages (from-to)	135-140
Number of pages	6
Journal	Theoretical Chemistry Accounts
Volume	99
Issue number	2
DOIs	https://doi.org/10.1007/s002140050315
State	Published - Apr 1998
Externally published	Yes

Keywords

Density functional theory
Two-configurational self-consistent field

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10.1007/s002140050315

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title = "Investigation of a hybrid TCSCF-DFT procedure",

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.",

keywords = "Density functional theory, Two-configurational self-consistent field",

author = "P. Borowski and Jordan, \{K. D.\} and J. Nichols and P. Nachtigall",

year = "1998",

month = apr,

doi = "10.1007/s002140050315",

language = "English",

volume = "99",

pages = "135--140",

journal = "Theoretical Chemistry Accounts",

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T1 - Investigation of a hybrid TCSCF-DFT procedure

AU - Borowski, P.

AU - Jordan, K. D.

AU - Nichols, J.

AU - Nachtigall, P.

PY - 1998/4

Y1 - 1998/4

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Two-configurational self-consistent field

UR - https://www.scopus.com/pages/publications/0032379744

U2 - 10.1007/s002140050315

DO - 10.1007/s002140050315

M3 - Article

AN - SCOPUS:0032379744

SN - 1432-881X

VL - 99

SP - 135

EP - 140

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 2

ER -

Investigation of a hybrid TCSCF-DFT procedure

Abstract

Keywords

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