A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation |
| |
| Authors: | John F Stanton Jürgen Gauss |
| |
| Institution: | (1) Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, The University of Texas at Austin, 78712 Austin, TX, USA;(2) Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universität Karlsruhe, D-76128 Karlsruhe, Germany |
| |
| Abstract: | A computationally inexpensive energy correction is suggested for radicals described by the equation-of-motion coupled cluster method for ionized states in the singles and doubles approximation (EOMIP-CCSD). The approach is primarily intended for doublet states that are qualitatively described by Koopmans' approximation. Following a strategy similar to those used in multireference coupled cluster theory, the proposed correction accounts for all correlation effects through third order in perturbation theory and also includes selected contributions to higher-order energies. As an initial test of the numerical performance of the method, total energies and energy splittings are calculated for some small prototype radicals. |
| |
| Keywords: | Energy correction Doublet radicals Singles approximation Doubles approximation |
| 本文献已被 SpringerLink 等数据库收录！ |
|
