| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577817 | Chemical Physics Letters | 2005 | 7 Pages |
Abstract
A size-extensive modification is proposed for the configuration interaction with the Hartree-Fock (HF) reference plus single excitations (super-CI) for the orbital relaxation, where a partial renormalization is utilized. The way of renormalization owes to Ahlrichs's coupled pair functional. This proposal is named concurrent electron relaxation functional (CERF). The size-extensivity and performance of CERF are checked through test calculations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yuji Mochizuki,