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Re^2: mcscf in a protein environment
alex
yakovenko.alexander@gmail.com
Dear Alex,
Many thanks for the comments!
#1&2. Cool, on the first glance EFP should be absolutely satisfactory approximation for my problems. Thank you for the hint.
#3 Hmm… now it takes c.a. an hour for one [2,2] ss-mcscf scf step for the ‘heart’ system and 2-3 minutes for gvb at the same machines (SMP x16 intel) with the same input and active space; the energy matches reasonably well either. Looks like I need to dig deeper into mcscf instructions.
Regards,
Alex
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Fri Sep 19 '14 2:56am
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