Stuck CASPT2 Calculation


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Posted by Oscar on June 19, 2013 at 10:55:01:

Hello all,

I tried to run CD-CASPT2(12-in-18) calculations with 94M CSFs several times, but the CASPT2 calculation got stuck >1 week (see below). Not work, even using as much MEM as possible. I appreciate for any suggestion.

End of the output:
Estimated memory requirements:
POLY3 : 17149155588
MKRHS : 54435453
SIGMA : 82242839
DIADNS: 107784432
PRPCTL: 190523505
Available workspace: 17234021472

********************************************************************************
Single-state initialization phase begins for state 1
--------------------------------------------------------------------------------





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