[molpro-user] CASPT2 Error

[Ricardo Mata]

Dear Jamin,

Your input has several typos.

1- Replace "close" by "closed". Also related to this
1a- the closed card has no meaning in HF
1b- you are asking for 19 closed orbitals in a 38 electron system. Are
you sure about "closed,19"?
2- I am not sure if maxiter is a card for "multi" or "rs2". In the
latest Molpro version it is not accepted.

Best wishes,
Ricardo

On Fri, May 29, 2009 at 6:44 PM, Perry, Jamin W. (MU-Student)
<jwp522 at mizzou.edu> 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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