[molpro-user] CASPT2 Error

[Kirk Peterson]

Jamin,

use rs2c rather than rs2 so that the closed-shell orbitals do not  
count against your 16 active orbital limit.  Otherwise, you should
build a 64-bit version of molpro so that your limit increases to 32  
active orbitals.

regards,

Kirk

On May 30, 2009, at 4:44 AM, Perry, Jamin W. (MU-Student) wrote:

>
> Having a problem with multi passing information to the RS2  
> procedure. Am I doing this correctly? Suggestions?
> Thanks
> Jamin
> Included the input setup and error message.
> INPUT 
> **********************************************************************
> memory,150,m
> Gprint,orbitals,civector
> geomtyp=zmat
>
> geometry={
> ang
> N1,
> N2  N1,1.42815798,
> O1  N2,1.27900688,N1  114.95481438,
> O2  N2,1.30590223  ,N1  121.06765516,O1  180.00000000
> C   N1,1.27152217  ,N2  116.17383899,O1  180.00000000
> H1  C,1.07308636  ,N1  124.40659738,N2  0.0000000000
> H2  C,1.07059413  ,N1  115.84334884,N2  180.00000000
> }
>
> basis=vtz
> hf;occ,19;close,19
> multi;occ,27;close,19;natorb;maxiter,1000
> rs2;start,natorb;occ,27;close,19;maxiter,1000
> optg;maxit=75
> frequencies;thermo,sym=Cs;print,thermo
> put,molden,casrs2.molden;
> ERROR 
> *********************************************************************************************
> 1PROGRAM * RS2 (Multireference RS Perturbation Theory)     Authors:  
> H.-J. Werner (1993), P. Celani (1998)
>
>
> TOO MANY ACTIVE ORBITALS: 22 THIS VERSION ALLOWS 16
>
> ERROR EXIT
> CURRENT STACK:      CIINP  CIPRO  MAIN
> ************************************************************************************************
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