Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: further considerations |
| |
| Authors: | Á Vibók |
| |
| Institution: | (1) Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen, Hungary |
| |
| Abstract: | The generalized Hylleraas functional necessary for calculating BSSE-free intermolecular interactions is presented for the case when exclusion of BSSE results in non-Hermitian operators and the intra- and intermolecular interactions are treated in different orders of perturbations. |
| |
| Keywords: | Hylleraas functional perturbation theory basis set superposition error |
| 本文献已被 SpringerLink 等数据库收录！ |
