Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5382504 | Chemical Physics Letters | 2013 | 6 Pages |
Abstract
⺠A theory to evaluate effective fragment interactions in the FMO method is proposed. ⺠The screening effects are partially taken into account through inter-fragment correlations. ⺠Classical many-body theories are used to describe the effective fragment interactions. ⺠The feasibility and usefulness of the theory are assessed through test calculations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Shigenori Tanaka, Chiduru Watanabe, Yoshio Okiyama,