[CPMD-list] background charge
Weijie HUA
huawj at itcc.nju.edu.cn
Sat Apr 14 05:29:10 CEST 2007
Dear All,
I'd like to ask if CPMD can do calculations on systems added with background point charges.
I have checked the manual and original pipemails, but didn't find topics on background charges.
However,I found many discussions on EXTERNAL POTENTIAL which makes it possible to add an external
electrostatic field. I'd like to ask can this keyword be used to add background point charges?
If possible, how?
Many thanks.
Best regards,
Weijie
----
Weijie HUA, Ph. D. candidate
Institute of Theoretical and Computational Chemistry,
Key Laboratory of Mesoscopic Chemistry,
School of Chemistry and Chemical Engineering,
Nanjing University,Nanjing 210093,
P.R.China
Email:huawj at itcc.nju.edu.cn
2007-04-14
More information about the CPMD-list
mailing list