[molpro-user] Mrci with reduced space following casscf

Wanyi Jiang wanyi.jiang at gmail.com
Tue Mar 20 12:03:35 GMT 2012

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.


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.


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
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

More information about the Molpro-user mailing list