[molpro-user] Freezing open-shell orbitals in MCSCF/CI
grant.hill at sheffield.ac.uk
Fri Oct 24 16:54:18 BST 2014
The only way I know how to do anything like this is to carefully construct the CSFs in multi by hand using the select directive and con keyword (see http://www.molpro.net/info/2012.1/doc/manual/node231.html ). The orbitals will be optimised, but the occupation fixed.
As a disclaimer, I’ve done this only for transition metal atoms, your system may make this procedure far too painful to contemplate.
On 22 Oct 2014, at 09:48, Timothy Wright <Tim.Wright at nottingham.ac.uk> wrote:
> It is possible to freeze, or have as core, singly-occupied orbitals in MULTI and/or in the CI code? I would like to freeze a number of singly-occupied f orbitals in a lanthanide calculation. Although I could use an ECP in which the f electrons are included, such ECPs do not have SO parameters included. The ECPs that do have SO included do not cover the f electrons, and so these have to be included explicitly.
> Thank you.
> Prof. T. G. Wright
> Professor of Physical and Theoretical Chemistry
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