[molpro-user] Freezing open-shell orbitals in MCSCF/CI
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.
Prof. T. G. Wright
Professor of Physical and Theoretical Chemistry
Room A45, Chemistry Building
University of Nottingham
Phone +44 115 8467076
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