| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5393571 | Computational and Theoretical Chemistry | 2014 | 14 Pages |
Abstract
- We have proposed an algorithm to search for nodes of MOs by using their derivatives.
- We found artificial nodes which would not exist if the space had been expanded using a complete function set.
- We removed artificial nodes by introducing r_fdb and obtained the genuine nodes.
- We characterized the MOs of Li, Be, Zn, H2O and formaldehyde by the numbers of the genuine nodes.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Naoya Takeda, Yasuyo Hatano, Shigeyoshi Yamamoto, Hiroshi Tatewaki,