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Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications
- Source :
-
Journal of Molecular Structure: THEOCHEM . Aug2006, Vol. 768 Issue 1-3, p91-96. 6p. - Publication Year :
- 2006
-
Abstract
- Abstract: Fock space (FS) multi-reference (MR) coupled-cluster (CC) has been established to be state-of-the-art method for energies of open-shell radicals, ionized, electron attached states and excited states. Due to the multi-root nature of the method, the linear response of MRCC, however, is non-trivial. Constrained variation approach (CVA) makes it plausible to calculate response of the MRCC method efficiently. However, the approach is used for only one root of the problem at a time. In the present article, we make first implementation of the approach and present test results of dipole moments of small radicals. [Copyright &y& Elsevier]
- Subjects :
- *PARTICLES (Nuclear physics)
*DIELECTRICS
*DIPOLE moments
*MAGNETIC dipoles
Subjects
Details
- Language :
- English
- ISSN :
- 01661280
- Volume :
- 768
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure: THEOCHEM
- Publication Type :
- Academic Journal
- Accession number :
- 22392181
- Full Text :
- https://doi.org/10.1016/j.theochem.2006.05.022