| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5388609 | Chemical Physics Letters | 2007 | 7 Pages |
Abstract
Difference between the electrostatic potentials obtained by atomic charges and that obtained by the FMO calculation at HF/6-31Gâ level. The atomic charges were determined from: (a) the Mulliken population analysis; and (b) the electrostatic potential fitting with Merz-Kollman scheme, using the FMO method at HF/6-31Gâ level.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yoshio Okiyama, Hirofumi Watanabe, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki, Takeshi Ishikawa, Shigenori Tanaka, Kuniyoshi Ebina,