[molpro-user] matrop and gdirect

[Peter Reinhardt]

Dear all,
when trying to use MATROP in a Kohn-Sham calculation, the
use of GDIRECT seems to be compromised (input joined below) :
in order to calculate a Coulomb matrix, matrop seems to calculate
a correct matrix, but the subsequent use of KS to verify the solution
obtained before gives complete non-sense. (MOLPRO Version 2006.1)

The matrix saved to disk after the MATROP operation, however,
is the same in the two cases (integral-direct or not).

Did anyone see the same behaviour ?


Yours,
   Peter Reinhardt

--------------------------------------------------------------

*** MOLPRO input : water molecule

basis=aug-cc-pvdz;

geom={angstrom;
O;H1,O,0.95;H2,O,0.95,H1,105.0;}

gdirect;

{ks,pw91;
wf, 10
save,2200.1
}

{matrop
load,orb,orb,2200.1
dens,densu,orb,  5
coul,cc,densu
write,cc,coul_direct.mat,erase
}

{ks,pw91;
start,2200.1
wf, 10
maxit,3;}



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