Problems with absorb routine
Andreas Hesselmann
andreas at theochem.uni-duesseldorf.de
Fri Oct 20 21:25:38 BST 2000
Hello Molpro Users!
It seems there is a real bug when doing Brueckner
Coupled Cluster for two-electron systems (He,H2).
My input is (f.e.):
***he
geometry={x,y,z; He}
basis,avtz
hf
bccd
and the absorb routine says (after calling shmidt):
ERROR IN ABSORB: VECTORS LINEARLY DEPENDENT.
Can anybody give an advice? (I believe one has to
skip the orthogonalization in the code in this particular case
but I did not try it out, yet).
Andreas
***********************************************************
* Andreas Hesselmann *
* Institut fuer Theoretische Chemie *
* Heinrich-Heine Universitaet *
* Universitaetsstrasse 1 / 40225 Duesseldorf *
* Phone: +49-211 / 8111439 *
* Fax: +49-211 / 8113466 *
* E-Mail: andreas at theochem.uni-duesseldorf.de *
***********************************************************
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