Problems with absorb routine

[Peter Knowles]

Thanks for this bug report. It has now been fixed with patch 'bccd'
which you can collect from
http://www.tc.bham.ac.uk/molpro/patch/current/
Best regards
Peter Knowles
Andreas Hesselmann wrote at 22:25 on 20 October 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  *
 > ***********************************************************
 > 

-- 
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.
WWW http://www.tc.bham.ac.uk/~peterk/