|
Size: 560
Comment:
|
Size: 564
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 6: | Line 6: |
| Lines of Gussian input generated by GView | #HF 3-21G Lines of Guassian input |
| Line 11: | Line 13: |
| 1 5 9 3 | 1 5 9 3 |
BDFFRAG is a small tools to generate input for FLMO calculation. BDFFRAG use Guassian input file prepared from Gview to generate FLMO input automatically for BDF. Connectivity information will be used. There are two methods to generate fragments.
We prefer to extend Guassian input. Input format:
#HF 3-21G Lines of Guassian input cutbond # define which bond will be cut to get atomic groups. 3 C C 1.0 C N 1.5 C O 1.5 centeratom # define center atoms used to generate molecule fragment via K-mean cluster algortim 1 5 9 3