The rankings I used in StS module is wrong. The cause is that the CisRnk writes the rankings back to disk only for SET_TYPE = 0. Hence, when reading the rankings from FILE_SET_RANK, I get TDA results. Q-Chem developers do not think this is a bug. The reason I guess is the rankings for TDA will be used in latter case.
Tuesday, November 14, 2006
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About
- Wesley You
- Taipei, Taiwan
- 3rd Year Ph.D Student in Chemical Biology and Biological Physics of Academia Sinica
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