Molcas Forum

freshman1234

Member

Registered: 2017-02-23

Posts: 18

the problem about putting the orbital of RAS2 into RAS1

Hello, everyone!
     I have met a problem when I search the active space. When I put the orbital of RAS2 into RAS1, there is always a huge energy diverge, which forces the program to stop. The input file is as below:

>>COPY  /home/chenh/wsh/Doyle/molcas/bis-CL-ground/frozen/no-frozen/no-frozen-3.RasOrb INPORB

Gateway
... ...
&SEWARD &END
Low Cholesky
&RASSCF &END
TITLE
 use scforb
 Spin
   2
 Nactel
 29 2 0
 Ras1
 4
 Ras2
 12
 Ras3
 0
 Inactive
 110
LumOrb
Alter
4
1 111 115
1 112 116
1 113 117
1 114 118
 Thrs
 1.0e-05,1.0e-1,1.0e-1
End of Input

   

And the output file is as follow:

###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Rasscf energy diverges.                                   ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
      iteration                     2
      RASSCF energy             -3411.5117942793
      energy difference            49.2040909288
      ========================================================================================================================

      !!! The program was forced to stop !!!

      ========================================================================================================================

 Warning! The number of occupied from the deco'position of the Inactive density matrix is                   111  in symm.                     1
 Expected value =                   110
 Max diagonal of the density in symm.                     1  is' equal to   7.49155867260517367E-013
 LK-damping decreased from   0.10000000000000001       to   1.00000000000000002E-003

    Could anyone tell me this is why?