Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Announcement

Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#1 2019-05-13 02:45:03

freshman1234
Member
Registered: 2017-02-23
Posts: 13

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?

Offline

Board footer

Powered by FluxBB

Last refresh: Today 12:14:19