CIPT2 - MaxActOp

Teodoro Laino t.laino at sns.it
Thu Mar 20 10:02:56 GMT 2003


Dear Molpro users,
I'm trying to perform a CIPT2 computation

 CIPT2
 WF,122,1,0;

on a molecule of 34 atoms described with a 6-31g* basis :

 NUCLEAR CHARGE:                  122
 NUMBER OF PRIMITIVE AOS:         528
 NUMBER OF SYMMETRY AOS:          511
 NUMBER OF CONTRACTIONS:          264   ( 264A   )
 NUMBER OF CORE ORBITALS:          17   (  17A   )
 NUMBER OF VALENCE ORBITALS:       81   (  81A   )

 but I got the error:

 Maximum number of operators is  1128
 Increase variable MaxActOp in copj_act

In copj_act MaxActOp is defined as :

   parameter ( MaxActOp=mxact*(mxact+1) )

and it's not easily understandable (at least for me) how to change this
parameter value (that depends on mxact, and then the value to change
seems maxact)...
Now my question is... is it still worthy to make such a kind of
calculation on molecule of this size ?
Or have the parameters value been fixed to the maximum value
usually thought to be used on a "common" computer (I mean larger
values need bigger resources ... )...

Or, again, I'm doing something wrong in my input file...

Any hints or help is really very appreciated,
cheers
			teo



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