[molpro-user] CASPT2 Error

Perry, Jamin W. (MU-Student) jwp522 at mizzou.edu
Fri May 29 17:44:21 BST 2009


 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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