[molpro-user] analytic gradients not used during geometry optimization when proc specified

[Benj FitzPatrick]

Hello all,
I am trying to perform geometry optimizations using a hessian procedure
with a smaller basis set, which then requires I use another procedure for
the energy and gradient calculations (otherwise the hessian basis set
becomes the default). The first point uses the analytic CCSD gradients, but
after the hessian calculation numerical CCSD gradients are used. Have I
specified one of my procedures incorrectly or is something more nefarious
going on?
Thanks,
Benj FitzPatrick

***,h2o
memory,150,M
gthresh,oneint=1.d-14,twoint=1.d-14,zero=1.d-14

oc2    =     1.400000

angstrom
symmetry,auto
geom={
 c;
 o,   1, oc2;
}
basis=avtz;
{optg,root=1,energy=1.d-5,gradient=1.d-5,procedure=ccsdavtz,numhess=5,hessproc=b3lyphess}

proc ccsdavtz
hf;
ccsd;
endproc

proc b3lyphess
hf;
ks,b3lyp;
endproc
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