<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Lorenzo,<div><br></div><div>I have encountered the first problem and I have written a message to this list but I have obtained no answer yet. </div><div>Older version of Molpro used to force the occupancy as specified by the open directive, but the last one </div><div>seems to ignore it and "opens" always the last occupied orbital. </div><div>You can also use the rotate directive to move the core orbital up so that molpro will create a hole there. </div><div><br></div><div>As for the MRCI, I think that it is impossible for the current implementation to keep the core hole vacancy. It </div><div>will eventually be filled during the single excitation. </div><div><br></div><div><br></div><div><br></div><div><div>
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>--</div><div>Enrico Bodo - Assistant Professor in Theoretical Chemistry<br>Sapienza University of Rome<br>Department of Chemistry</div></div>
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<br><div><div>On May 6, 2013, at 6:25 PM, Lorenzo Lodi <<a href="mailto:l.lodi@ucl.ac.uk">l.lodi@ucl.ac.uk</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">I would like to compute the energy (using Hartree-Fock and then<br>configuration interaction) of an excited state of the Ne+ atomic ion<br>with configuration (1s)^1 (2s)^2 (2p)^6.<br>I tried<br>{UHF; WF,nelec=9,symmetry=1,spin=1; occ,2,1,1,0,1; open, 1.1; ORBPRINT,0}<br><br>which seems to work, and produces approximately the correct energy<br>(about 31 hartrees above the ground state of Ne+).<br>On the other hand, the same input using RHF<br>{RHF; WF,nelec=9,symmetry=1,spin=1; occ,2,1,1,0,1; open, 1.1; ORBPRINT,0}<br><br>converges to the ground state, as if the `open, 1.1' command was<br>ignored. However, if I do UHF and then RHF using UHF orbitals as<br>starting guess then RHF also goes to the correct state. Any comments?<br><br>When I try to use the RHF orbitals for MRCI ( CISD in this case)<br>{MRCI; WF,nelec=9,symmetry=1,spin=1; STATE,1}<br><br>I get the error message:<br>CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS<br>It may help to increase NSTATI, e.g., use OPTION,NSTATI=2<br><br>Setting NSTATI=2 gives the error<br>MORE STATES THAN REFERENCE CONFIGURATIONS: 2 1<br><br><br>What can I do to have MRCI to converge on the correct state?<br><br>Lorenzo<br><br><br>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>