| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389069 | Chemical Physics Letters | 2007 | 6 Pages |
Abstract
A geometry optimization method without a spin contamination on a broken-symmetry (BS) method is presented based on Yamaguchi's approximate spin projection (AP) procedure. The method is applied to the Cr dimer and the Cr2(O2CCH3)4(OH2)2 complex.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yasutaka Kitagawa, Toru Saito, Masahide Ito, Mitsuo Shoji, Kenichi Koizumi, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi,