resp charges and excited states
Pablo M. De Biase
pablod... at gmail.com
Thu Nov 11 02:34:11 UTC 2010
Hello,
I am trying to compute the resp charges of a particular excited state
of my system but when I compute the excited state (using TDDPFT) and resp
charges (using &RESP) I found out that the resp charges computed correspond
to the ground state and not to the excited state I am computing.
How should I use this keywords combination or adding extra keywords to make
it work?
I attach the input and output files.
I hope you can help me.
Pablo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20101110/4913cff1/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tddft-resp.tar.bz2
Type: application/x-bzip2
Size: 26730 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20101110/4913cff1/attachment.bin>
More information about the CP2K-user
mailing list