reference on how cp2k calculate BSSE??

eft rsd rashe... at gmail.com
Thu Jun 15 15:46:34 UTC 2017


Hi,
I have run BSSE calculation for the first time and got the following in the 
output:

 -------------------------------------------------------------------------------
 -                                                                             

 -                                 BSSE 
RESULTS                                
 -                                                                             

 -                 CP-corrected Total energy:     
-358.330897                  
 -                                                                             

 -                 1-body contribution:               
-341.096202                  
 -                 1-body contribution:               
-17.223444                  
 -                                                                             

 -                 2-body contribution:               
-0.011251                  
 -                 BSSE-free interaction energy:       
-0.011251               
 -------------------------------------------------------------------------------

Now I want to understand what every line exactly means. Could someone 
please suggest best reference on how cp2k calculates BSSE so that I can 
understand the output?

Thanks,
eftrsd
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170615/ab8594c2/attachment.htm>


More information about the CP2K-user mailing list