[molpro-user] Mrci with reduced space following casscf

[Wanyi Jiang]

Dear Mike,

You can suppress the optimization of the orbitals for your second
casscf of (6,6) by adding

DONT, orbital

Here is the link of the instructions.

http://www.molpro.net/info/current/doc/manual/node246.html

Please note that the choice of initial orbitals [i.e. natural orbitals
or pseudo-canonical orbitals from previous CASSCF(10,10) ] for
CASSCF(6,6) will cause different MRCI energies.

Wanyi


On Mon, Mar 19, 2012 at 2:51 PM, Michael Nix <M.G.Nix at leeds.ac.uk> wrote:
> Dear all,
>
> Does anyone know how to perform a casscf with say (10,10) configuration, followed by an mrci using the casscf wavefunction and orbitals, but only correlating a limited selection of the electrons?  I would like to use only a 6,6 space for the ci reference space, but with the full casscf wavefunction. Is this possible? My current efforts result in a new casscf 6,6 being performed by the ci program, resulting in a much worse reference wavefunction, which is not useful!
>
> Many thanks,
> Mike
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