| 12:09:25 PM PDT - Mon, Jun 12th 2017 |
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I have tried three different input files with three different "freeze" settings and, as you can see below, the MP2 energies are not the same ... could you report the MP2 energies you are getting?
$ egrep Active\ alpha\ occ caoz.output.18*
caoz.output.1846442: Active alpha occupied = 24
caoz.output.1846443: Active alpha occupied = 27
caoz.output.1846446: Active alpha occupied = 35
$ egrep freez caoz.output.18*
caoz.output.1846442: freeze atomic
caoz.output.1846443: freeze atomic F 1 P 2
caoz.output.1846443:# freeze atomic
$ egrep l\ MP2 caoz.output.18*
caoz.output.1846442: Total MP2 energy -939.133322894527
caoz.output.1846443: Total MP2 energy -939.145957463024
caoz.output.1846446: Total MP2 energy -939.383631763857
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