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

Timothy Wright Tim.Wright at nottingham.ac.uk
Wed Oct 22 09:48:31 BST 2014

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
U. K.

Phone +44 115 8467076

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