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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