Investigation of a hybrid TCSCF-DFT procedure

Borowski, P and Jordan, KD and Nichols, J and Nachtigall, P (1998) Investigation of a hybrid TCSCF-DFT procedure. Theoretical Chemistry Accounts, 99 (2). 135 - 140. ISSN 1432-881X

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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.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Borowski, P Jordan, KD jordan@pitt.edu JORDAN Nichols, J Nachtigall, P
Date:	1 January 1998
Date Type:	Publication
Journal or Publication Title:	Theoretical Chemistry Accounts
Volume:	99
Number:	2
Page Range:	135 - 140
DOI or Unique Handle:	10.1007/s002140050315
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	1432-881X
Date Deposited:	11 Feb 2016 14:50
Last Modified:	12 Jun 2021 22:55
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/26792

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