rs2 matrix elements

Luis Rodriguez luis at klingon.uab.es
Fri Jul 5 12:03:40 BST 2002


Dear all,

It is possible to compute RS2 transition matrix elements using
the same options than for MRCI?
When I  try to obtain  the RS2 transition matrix elements
for the h2o+  example (with molpro2000.1) I get the following error:

----------------------------------------------------------------------
   Transition moment calculation
   =============================


 Ket wavefunction restored from record 7100.1 to file 8
 Bra wavefunction restored from record 7300.1 to file 7

 LESW: TRYING TO READ BEYOND RECORD BOUNDARY:
 RECORD   4000.8  EXTENSION= 0  OFFSET=        0  ADDRESS=     4332  
LEN=     105  LENREST=      85

 ERROR EXIT

----------------------------------------------------------------------

The input file is:

----------------------------------------------------------------------
***,Valence multireference CI for X and A states of H2O
gthresh,energy=1.d-8
r=0.957,angstrom,theta=104.6,degree;
geometry={O;
          H1,O,r;
          H2,O,r,H1,theta}
hf;wf,10,1;

multi;
occ,4,1,2;
closed,2;
core,1;
wf,9,2,1;
wf,9,1,1;

rs2c;
occ,4,1,2;
closed,2;
core,1;
wf,9,2,1;
save,7300.1;

rs2c;
occ,4,1,2;
closed,2;
core,1;
wf,9,1,1;
save,7100.1;

rs2c;
trans,7300.1,7100.1,ly;
--------------------------------------------------------------

Thanks in advance


_____________________________________________
Luis Rodriguez Santiago
Unitat de Quimica Fisica
Departament de Quimica
Edifici C
Universitat Autonoma de Barcelona
08193 Bellaterra, Spain

Phone: +34 93 5812173
Fax:   +34 93 5812920
E-mail: luis at klingon.uab.es
_____________________________________________





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