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

--------------------------------------------------------------------------------

- Re: Stuck CASPT2 Calculation
**Steven Vancoillie***17:08:11 7/17/13*(0) - Re: Stuck CASPT2 Calculation
**Valera***12:09:39 6/19/13*(3)- Re: Stuck CASPT2 Calculation
**Oscar***12:51:44 6/19/13*(0) - Re: Stuck CASPT2 Calculation
**Oscar***12:48:01 6/19/13*(1)- Re: Stuck CASPT2 Calculation
**Valera Veryazov***15:24:36 6/19/13*(0)

- Re: Stuck CASPT2 Calculation

- Re: Stuck CASPT2 Calculation