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#1 2018-04-01 17:03:15

Sarah
Member
Registered: 2016-08-01
Posts: 21

LUSCUS to display the difference between two densities

Hello,

On page 61 of Molcas 8.2 User’s Manual one reads: "Simple math operations can be performed with grids of the same size, for example, LUSCUS
can be used to display the difference between two densities". But I don't know how to do it.
I am trying to calculate the density difference between states 1 and 2 (ground and first excited state) using
the following input file (obtained from page 240 of the same Manual):

>> export MOLCAS_MEM = 5072
&gateway
 XBAS = ANO-L-VTZP
 ZMAT
C1
O2      1       1.21666013
H3      1       1.08615608      2       121.39528879
H4      1       1.08585345      2       121.09220631    3       180.0000000     0
End  of  z-matrix
&SEWARD
&SCF
&RASSCF
  LumOrb
  spin     = 1
  nactel   = 10 0 0
  inactive = 3
  ras2     = 8
  ciroot   = 3 3 1
  cionly
  OutOrbital
  Natural= 3
&GRID_IT
  All
  FILEORB = $Project.RasOrb.1
  NAME = 1
&GRID_IT
  All
  FILEORB = $Project.RasOrb.2
  NAME = 2
&GRID_IT
  LUS1=1.lus
  LUS2=2.lus
  MINUS
  NAME=Difference

I assume that I should get $Project.Difference.lus and then I would need to use LUSCUS to open it for displaying the density difference. However, after successfully calculating $Project.1.lus and $Project.2.lus, I get the following error:

 --- Stop Module:  grid_it at Sun Apr  1 17:48:58 2018 /rc=-1 (Unknown) ---
 Aborting..

Would somebody please help me with this?

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