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
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