QM free energy calculations

Vladimir F vsfar... at gmail.com
Tue Mar 17 09:06:48 UTC 2015

Thank you for detailed answer!
Sure, it is necessary to increase precision. But I used the small cut-off 
and simplest functional just to  test: is what I do generally right or not, 
and if is then I may repeat these calculations with higher precision. 
Can such a big difference theoretically be a result of inaccuracy only, or 
there are some mistakes/etc? (I will verify it myself, but it will take 
plenty of time).
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150317/5bbe2ede/attachment.htm>

More information about the CP2K-user mailing list