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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