Fock space multi-reference coupled-cluster method for energies and energy derivatives
Title | Fock space multi-reference coupled-cluster method for energies and energy derivatives |
Publication Type | Journal Article |
Year of Publication | 2010 |
Authors | Pal, S |
Journal | Molecular Physics |
Volume | 108 |
Issue | 21-23 |
Pagination | PII 927961714 |
Date Published | OCT |
ISSN | 0026-8976 |
Keywords | coupled-cluster, difference energies, energy derivatives, Fock space, Multi-reference |
Abstract | In this article, the development of Fock space multi-reference coupled-cluster method is reviewed. Molecular applications of the method for excitation and ionisation energies which took place at Quantum Theory Project have been discussed. Later developments of the method for energy derivatives have been presented along with pilot applications of molecular properties of radicals and excited states. |
DOI | 10.1080/00268976.2010.522205 |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 1.743 |
Divison category:
Physical and Materials Chemistry