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Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Theory: Formulation for Excited-State Electronic Structure Calculations and Some Pilot Applications.
- Source :
-
AIP Conference Proceedings . 11/29/2007, Vol. 963 Issue 1, p337-344. 8p. 1 Diagram, 2 Charts. - Publication Year :
- 2007
-
Abstract
- Fock-space (FS) multi-reference (MR) coupled-cluster (CC) method has emerged as compact tool to account for electronic structure of open-shell systems and molecules in low-lying excited states. Development of linear response (LR) has been one of the challenging problems in FSMRCC due to multiple-root nature of effective Hamiltonian. The recently developed constrained variational approach (CVA) has opened up a promising tool for efficient evaluation of analytic response properties. In this article, we present formulation of the method for excited state calculations. We discuss the decoupling of equations as a result of spin-adaptation and present some preliminary results for analytical dipole moments and polarizabilities of some molecules in low-lying triplet excited states. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 963
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 27709364
- Full Text :
- https://doi.org/10.1063/1.2827017