[molpro-user] A bug of CASPT2-F12 numerical gradient?

[SCAr Chung]

Dear Molpro developers,

  I am sorry that my numerical gradient failed (ALASKA was called), when
using CASPT2-F12. The same problem was also found for MRCI-F12. No problem
for non-F12 cases.

*Input:*
 ***,
 memory,200,m;
 basis=vdz-f12;
 explicit,ri_basis=vdz,df_basis=vdz,df_basis_exch=vdz
 geomtyp=xyz
 geometry=test.xyz
 {multi;occ,9;closed,7;
 wf,charge=0,symmetry=1,spin=0;
 STATE,1;
 DM;}
 {RS2-f12,shift=0.2,IGNORE
 }
 force

*End of my output*:
1PROGRAM * ALASKA (Gradient of the energy)     Author: R. Lindh


 RECORD SPECIFICATION MISSING ON MCSCF CARD

 GLOBAL ERROR fehler on processor   0

Best Wishes,

Oscar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20121218/4f7fb0eb/attachment.html>