matrix elements
Luis Rodriguez
luis at klingon.uab.es
Mon Jul 1 18:25:54 BST 2002
Dear Molpro Users,
Can somebody tell me how I can compute the transition
matrix elements between two states optimized individually
in a CASSCF calculation?
for example in a case like this:
....................................
multi
close,12,10,10,10;
occ,15,13,13,13;
wf,100,1,0;
orbprint,3;
accuracy,energy=1.e-10;
natorb,2140.2,CI;
maxiter,70;
multi
closed,12,10,10,10;
occ,15,13,13,13;
wf,100,2,0;
orbprint,3;
accuracy,energy=1.e-10;
natorb,2141.2,CI;
maxiter,70;
....................................
For a state-averaged calculation the matrix elements are printed
by default, but in this case I can not figure out how to do it.
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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