Hello,

Sorry for distrubing again. I would like to know how to choose B3LYP as the
exchange-correlation functional. According to the manual, B3LYP is available in
ADF2004.1, however, I just could not figure out how to write a correct keyword,
I tried different combinations, including HFexchange, but no one worked. Could
someone help me with this question?

Thank you very much,

Sincerely

Hong Li

School of Chemistry and Biochemistry
Georgia Institute of Technology
Received on 2005-09-30 22:11:48