<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Molpro users,<div class=""><br class=""></div><div class="">For some applications, I need to get the CI coefficients of a MRCI calculation.</div><div class=""><br class=""></div><div class="">- For CASSCF calculation (default calculation), the CIVECTOR are printed as Salter determinants (I’m guessing). That’s perfect.</div><div class=""><br class=""></div><div class="">- For MRCI calculation, the CIVECTOR are printed with a different notation ( / and \ instead of a and b for unpaired electron). I’m wondering if this notation represent a CSF or a slater determinant.</div><div class="">If this notation stands for CSF's, do you know a way to print the CIVECTOR for Slater determinants ?</div><div class=""><br class=""></div><div class="">Thanks in advance</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Best reagards</div><div class=""><br class=""></div><div class="">David Lauvergnat</div><div class=""><br class=""></div><div class="">
<span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px;"><div class="">-------------------------------------------------------------------<br class=""> David Lauvergnat tel +33 1 69 15 44 44<br class=""> fax +33 1 69 15 44 47<br class=""><br class="">Laboratoire de Chimie Physique<br class="">Bâtiment 349<br class="">UMR 8000 Universite Paris-Sud-11<br class="">91405 Orsay Cedex<br class=""><br class=""><a href="http://pagesperso.lcp.u-psud.fr/lauvergnat/" class="">http://pagesperso.lcp.u-psud.fr/lauvergnat/</a><br class="">email <a href="mailto:David.Lauvergnat@u-psud.fr" class="">David.Lauvergnat@u-psud.fr</a><br class="">----------------------------------------------------------------</div><div class=""><br class=""></div></span><br class="Apple-interchange-newline">
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