[molpro-user] CASPT2 geometry optimization fails

[Jan Hermann]

Hi all,

I have a problem running geometry optimization with CASPT2 in 2010.1.
The input is as follows:

  4 basis=ECP28MWB(d)
  5
  6 angstrom
  7 geometry={
  8 ag1
  9 ag2,ag1,r
 10 ag3,ag2,r,ag1,phi}
 11 r=3.
 12 phi=180.
 13
 14 wf,sym=1,spin=0,charge=1
 15
 16 hf
 17 {multi
 18 save,grd=5000.1
 19 thresh,thrpri=0.01
 20 print,civector
 21 select
 22 con,2 2 2 2 2 0   2   2   2 2   2 2 0   2 2   2 2   2
 23 con,2 2 2 2 0 0   2   2   2 2   2 2 2   2 2   2 2   2}
 24 {rs2
 25 select
 26 con,2 2 2 2 2 0   2   2   2 2   2 2 0   2 2   2 2   2
 27 con,2 2 2 2 0 0   2   2   2 2   2 2 2   2 2   2 2   2}
 28 optg

It stops at the end of CASPT2 calculation with

532  ERROR EXIT
533  CURRENT STACK:      CIPRO  MAIN

In the accompanying .log file, there is

  5 1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors:
P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)
  6
  7
  8  Number of closed-shell orbitals: 12 (  3  2  2  0  3  1  1  0 )
  9  Number of active  orbitals:      18 (  6  1  1  2  3  2  2  1 )
 10  Number of external orbitals:     78 ( 20 10 10  4 16  8  8  2 )
 11
 12  State symmetry 1
 13
 14  NO REFERENCE CONFIGURATIONS FOUND

The single point calculation (without OPTG) runs OK. The geometry
optimization just with CASSCF runs without problems too. When I use
the complete active space, not just those two references, again
without problems. So what is it?

Thanks for any answers in advance.

-- 
Jan Hermann
http://azag.cz/