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</o:shapelayout></xml><![endif]--></head><body lang=EN-GB link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>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.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thank you.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'><o:p> </o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>________________<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>Prof. T. G. Wright<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>Professor of Physical and Theoretical Chemistry<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>Room A45, Chemistry Building<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>University Park,<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>University of Nottingham<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>Nottingham<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>NG7 2RD<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>U. K.<o:p></o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'><o:p> </o:p></span></p><p class=MsoNormal><span style='mso-fareast-language:EN-GB'>Phone +44 115 8467076<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p></div>
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