[molpro-user] CASPT2 and MOLPRO

[Oscar Rubio Pons]

  Hello,

  I wonder if anyone can help me to clarify
  if this a bug in the MOLPROP code.

  After I have run succesfully converged a CASSCF calcualtion
  with 10  active orbital and 12 electrons

I do the RS2 part  for 4 states
  part with the following input for a molecule
  with Cs symmetry.

  But I just get this part
  in the output and nothing else after 2 days running.

---------------------------------------------------------------------------

  1PROGRAM * RS2 (Multireference RS Perturbation Theory)     Authors: H.-J.
  Werner (1993), P. Celani (1998)

    Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.64D-06
    Number of optimized states:  4  Roots:   1   2   3   4
    Number of reference states:  4  Roots:   1   2   3   4

    Reference symmetry:                   1   Singlet
    Number of electrons:                 82


---------------------------------------------------------------------------
  with the input below

  I have run sucessfully CASPT2 calcualtions with water and smaller
  molecules but not for this molecule with MOLPRO.

  and I have used MOLCAS code to run the CASPT2 with the same
  molecule with a happy end in the  calcualtion.

  I wonder whats is wrong in MOLPRO?

  MOLPRO input is attached

  I am using this version of MOLPRO

  ***  PROGRAM SYSTEM MOLPRO  ***
  Copyright, University College Cardiff Consultants
  Limited, 2004
  Version 2006.1 linked 5 Jan 2007
  *************************************************************************
  Patch level: 48
---------------------------Input------------------------------------------
***,Pyphos                !A title
memory,912,m
file,1,/scratch/$USER/TCaspt2.int
file,2,/scratch/$USER/TCaspt2.wfu
file,3,/scratch/$USER/TCaspt2.aux

BASIS={DEFAULT=SV,P=VDZ}


geomtyp=xyz
geometry={
16          ! number of atoms
This is an example of geometry input for water with an XYZ file
C         -2.686483       0.019050       0.189652
C         -1.645302      -1.313395       1.728088
C         -0.387779      -0.973042       1.234397
C         -0.301359      -0.110950       0.167126
C         -1.481598       0.408211      -0.368048
N         -2.781704      -0.833945       1.242858
O          1.262706       1.893705      -0.442219
O          1.233773       0.057933      -2.064241
O          2.436435      -0.334724       0.175916
H         -1.731769      -1.994238       2.555225
H          0.496642      -1.388964       1.676899
H         -1.465237       1.092761      -1.194170
H         -3.617481       0.391743      -0.195914
H          1.649314      -0.754731      -2.325516
H          2.067748       2.325627      -0.700874
P          1.314088       0.315986      -0.495767
}
{hf;
PRINT,3;
}
{multi;occ,45;closed,35;
wf,82,1,0;
state,4;
MAXITER,90;
natorb,ci,print
}

{rs2,MIX=4;
state,4,1,2,3,4}


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