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Re^4: Memory for CASSCF(8,8)

Alex Granovsky
gran@classic.chem.msu.su


Hi,

On Thu Nov 18 '10 4:15am, Solntsev Pasha wrote
----------------------------------------------
>Same thing with XMCQDPT2 (CASSCF(7,7))

Actually CASSCF(14,14)

> ********** ROUTINE MQCACI **********************************************
>***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
>  1692001415 WORDS REQUIRED    140000000 AVAILABLE.

> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 18:58:04 LT  17-NOV-2010

The XMCQDPT code is very flexible so you can dramatically
reduce memory needs using additional keywords in the $xmcqdpt
group. Please let me know if you need some help with this.

> $MCSCF cistep=aldet  maxit=200 micit=200  $end

Regardless on your initial question, it's very bad idea to set micit to 200.

> $XMCQDPT inorb=1 edshft=0.2 kstate(1)=1,1,1,1,1,1,1,1,1,1  $END

edshft=0.2 is the really HUGE shift. The recommended value is 0.02. Note, this is ISA shift (that is similar to imaginary shift), not
the plain denominators shift (0.2 would be OK with plain shift).

Regards,
Alex Granovsky


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