[molpro-user] Freezing open-shell orbitals in MCSCF/CI

Grant Hill 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
> Room A45, Chemistry Building
> University Park,
> University of Nottingham
> Nottingham
> NG7 2RD
> U. K.
> Phone +44 115 8467076
> This message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please send it back to me, and immediately delete it.   Please do not use, copy or disclose the information contained in this message or in any attachment.  Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham.
> This message has been checked for viruses but the contents of an attachment may still contain software viruses which could damage your computer system, you are advised to perform your own checks. Email communications with the University of Nottingham may be monitored as permitted by UK legislation.
> _______________________________________________
> 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