[molpro-user] Maximum number of state for diabatization

[GOURLAOUEN Christophe]

Dear Molpro users,

 

I am working on diabatization of avoided crossing using the ddr
procedure available in molpro. However I have a large number of
interacting states (five of them). For the procedure I do a MCSCF
calculation followed by a configuration interaction.  But, the energetic
order of the MCSCF states and CI root is different and the ddr procedure
is based on the order furnished by the MCSCF calculation which is wrong.
I tried to increase the number of states for ddr but it seems to be
limited to five in the fortran :

 

*fordeck ddr $Revision: 2008.3 $

      subroutine ddr

      implicit double precision (a-h,o-z)

c.... collect overlap matrix needed for orbital part of non-ad coupling

c.... routine attempts to read displaced overlap matrix from record

c.... 1102.1. or maybe 1102.2 1102.3 ...

c.... writes out matrix (antisymmetric) to 1199.1

c.... basis dimensions are worked out from file 1 info

c.... one line of data, giving 3 molpro record names:

c...  c(r)  c(r+dr)  s(r+dr,r)  (latter defaults to 1st record >1101)

      parameter (result=1199.1)

      character*10 cc(1),type*32,str*5,str1*2

      include "common/big"

      include "common/bas"

      include "common/code"

      include "common/tapes"

      include "common/cgeom"

      include "common/czmat"

      include "common/dumpinfor"

      include "common/cmpp"

      parameter (mxst=5)

 

Can I increase this number or are there any other limitations? Also Is
it possible in the ddr procedure to specify that the diabatization
should be run on the first five CI root and not on the first five CI
states which are different :

 

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY
CHANGE       DEN1      VAR(S)    VAR(P)      TIME

    8     1     1     1.10561480    -0.69651626  -838.90327714
0.00000000    -0.00000001  0.21D-08  0.11D-08  3977.50

    8     2     2     1.12450780    -0.71354418  -838.85507552
-0.00000005    -0.00000001  0.17D-08  0.44D-09  3977.50

    8     3     3     1.12575755    -0.79352674  -838.84640906
-0.00000005    -0.00000001  0.19D-08  0.48D-09  3977.50

    8     4     5     1.10772891    -0.70383199  -838.70788917
0.00000000    -0.00000001  0.18D-08  0.81D-09  3977.50

    8     5     6     1.10804608    -0.70496688  -838.70586101
0.00000000    -0.00000001  0.28D-08  0.90D-09  3977.50

    8     6     7     1.10829179    -0.70557971  -838.69669431
0.00000000    -0.00000002  0.35D-08  0.17D-08  3977.50

    8     7     8     1.10923587    -0.71234937  -838.69227187
0.00000000    -0.00000003  0.43D-08  0.25D-08  3977.50

    8     8     4     1.13994537    -0.83800945  -838.80975819
-0.00000004    -0.00000001  0.13D-08  0.52D-09  3977.50

 

Best regards,

 

Christophe Gourlaouen

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