Dear Molpro developers,<br><br> 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.<br><br><b>Input:</b><br>
***,<br> memory,200,m;<br> basis=vdz-f12;<br> explicit,ri_basis=vdz,df_basis=vdz,df_basis_exch=vdz<br> geomtyp=xyz<br> geometry=test.xyz<br> {multi;occ,9;closed,7;<br> wf,charge=0,symmetry=1,spin=0;<br> STATE,1;<br> DM;}<br>
{RS2-f12,shift=0.2,IGNORE<br> }<br> force<br><br><b>End of my output</b>:<br>1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh<br><br><br> RECORD SPECIFICATION MISSING ON MCSCF CARD<br><br> GLOBAL ERROR fehler on processor 0<br>
<br clear="all"><div>Best Wishes,<br><br>Oscar<br></div>