Energy congervation problem in BSSE correction calculations
satya
satyanaray... at gmail.com
Tue Nov 6 08:24:12 UTC 2012
Dear All,
I am calculating BSSE correction for the system contains two
fragments. one fragment contains 456 atoms and another one contains 3
atoms. When I am calculating BSSE correction for second fragment, energy
is not getting converged. Can you please tell me how to solve this problem.
I am running 50*500 (inner * outer) SCF cycles.
Thank you..
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121106/ca0a4896/attachment.htm>
More information about the CP2K-user
mailing list