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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:
CreatorsEmailPitt UsernameORCID
Borowski, P
Jordan, KDjordan@pitt.eduJORDAN
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: 08 Jun 2019 14:55
URI: http://d-scholarship.pitt.edu/id/eprint/26792

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