| 10:46:02 AM PDT - Wed, Jul 25th 2012 |
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Hi Christof,
the 2eorb/2emet options have been implemented for the CCSD/EOMCCSD/CCSD(T)/CR-EOMCCSD(T) methods only. Incorporating these changes in the CISD should not cause any problems and will significantly reduce the memory use for the RHF and ROHF cases. What version of nwchem are you using? I will send you the cisd_c1.F, cisd_c2.F, and cisd_e.F files (I will check them in the development tree).
Best regards,
Karol
karol.kowalski@onnl.gov
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