[molpro-user] CPMCSCF changes density matrices

[H. -J. Werner]

Dear Aaron,
what you see is that the state-averaged density overwrites the one
for the requested state. This will be fixed in the upcoming patch
2002.6.multi_dens.sh.gz. Sorry for the trouble!
Best regards
Joachim Werner

On Fr, 04 Nov 2005, Aaron Virshup wrote:

>Hi molpro users,
>
>I have encountered a strange problem with my density matrices when doing
>CPMCSCF calculations in multi. Specifically, cpmcscf gradient
>calculations overwrite the density matrix for the state for which they
>are calculated.
>
>Further, it appears that the density matrix is always overwritten with
>the same matrix. For example, after a CAS(1x2) SA-2 calculation for
>atomic hydrogen (multi;state,2;occ,2;closed,0;), the density matrices
>are
>
>Ground State:
>   0.18269672   0.28443330
>   0.28443330   0.44282296
>
>Excited State:
>    1.58205585  -1.44615575
>   -1.44615575   1.32192960
>
>After doing multi again with "cpmcscf,grad,state=1.1;" the density
>matrices become
>
>Ground State:
>    0.88237628  -0.58086122
>   -0.58086122   0.88237628
>
>Excited State:
>    1.58205585  -1.44615575
>   -1.44615575   1.32192960
>
>Doing multi a third time with "cpmcscf,grad,state=2.1" gives
>
>Ground State:
>    0.18269672   0.28443330
>    0.28443330   0.44282296
>
>Excited State:
>    0.88237628  -0.58086122
>   -0.58086122   0.88237628
>
>
>I'm not sure what to make of this, but be careful if you try to access
>density records after a cpmcscf calculation.
>
>Aaron
>-- 
>============================================================
>Aaron Virshup                                 Martinez Group
>Department of Physics                    Phone: 217-244-7383
>University of Illinois at Urbana-Champaign
>1110 W. Green St.
>Urbana, IL 61801                   aaron at spawn.scs.uiuc.edu
>============================================================

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de