[molpro-user] Can MolPro do these?

Hu, Qing Miao qmhu at fhi-berlin.mpg.de
Fri Oct 1 10:22:09 BST 2004

Dear MolPro-users,

I want to calculate some metal clusters by using ab initio method.
MolPro is one of the candidate of the methods. But I'm wondering if
MolPro can do the following things:

(1) Can MolPro do fractional occupation? Due to the symmetry of my
clusters, there could be degenerate orbital at HOMO, and only part of it
is occupied by electrons. Some of the cluster methods tend to break the
symmetry of the cluster, and give low-symmetry solution. I want to know
if MolPro can distribute electrons evenly on the degenerate orbital but
not break the symmetry.

(2) Some times the default electroinic minimization scheme (DIIS) fails
to converge. Is there some other minimization schemes such as QC, etc.,
in MolPro can be used instead?

(3) For the calculation of metal clusters, it is possible that the
program converges to an instable electronic structure. Do MolPro provide
some utility to test the stability of the wave-functions?

(4) Is it possible to do open-shell MP2 calculations now?

I will be very grateful to your reply.

Best regards,

Qing Miao

Dr. Qing Miao Hu
Fritz-Haber-Institut der Max-Planck-Gesellschaft
Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany
Tel: +49 30 8413 4815
Fax: +49 30 8413 4701
E-mail: qmhu at FHI-Berlin.MPG.de

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