<html><head><base href="x-msg://183/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi,<div><br></div><div>note that the RHF program can calculate only high spin open shell states. If you want the open shell singlet, I believe you'll have to use the mcscf program (multi).</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br><div><div>On Jun 29, 2011, at 1:57 AM, Matija HUZAK wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="font-family: Arial, Verdana, sans-serif !important; font-size: 12px; padding-top: 5px; padding-right: 5px; padding-bottom: 5px; padding-left: 5px; margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; border-top-style: none; border-right-style: none; border-bottom-style: none; border-left-style: none; background-color: rgb(255, 255, 255); "><div style="margin-top: 0px; margin-bottom: 0px; ">Hi,</div><p style="margin-top: 0px; margin-bottom: 0px; "> </p><div style="margin-top: 0px; margin-bottom: 0px; ">I am trying to force molpto to calculate spin singlet B1g state of naphthalene by modifying numbers in<span class="Apple-converted-space"> </span><i>occ</i><span class="Apple-converted-space"> </span>and<span class="Apple-converted-space"> </span><i>closed</i> directive and in<span class="Apple-converted-space"> </span><i>wf<span class="Apple-converted-space"> </span></i>.</div><div style="margin-top: 0px; margin-bottom: 0px; ">For the ground state Ag:<span class="Apple-converted-space"> </span><i>occ,9,7,7,6,2,1,1,1;wf,68,1,0</i></div><p style="margin-top: 0px; margin-bottom: 0px; "> </p><div style="margin-top: 0px; margin-bottom: 0px; ">For B1g I am puting : <span class="Apple-converted-space"> </span><i>closed,9,7,7,6,2,1,1,0;occ,9,7,7,6,2,2,2,0;wf,68,4,0</i></div><p style="margin-top: 0px; margin-bottom: 0px; "> </p><div style="margin-top: 0px; margin-bottom: 0px; ">I am constantly geting the error report from molpro : SYMMETRIES FROM ORBITAL RESTRICTIONS AND WF CARD NOT CONSISTENT: 4 4 MS2= 0 NOPEN= 2</div><p style="margin-top: 0px; margin-bottom: 0px; "> </p><div style="margin-top: 0px; margin-bottom: 0px; ">When I put the folowing directive:<span class="Apple-converted-space"> </span><i>closed,9,7,7,6,2,1,1,0;occ,9,7,7,6,2,2,2,0;wf,68,4</i><i>,2 ,</i><i><span class="Apple-converted-space"> </span>I get result, but there is spin triplet instand of singlet.</i><i><br></i></div><p style="margin-top: 0px; margin-bottom: 0px; "> </p><div style="margin-top: 0px; margin-bottom: 0px; "><i>Can anybody help me to over come this problem?</i></div><div style="margin-top: 0px; margin-bottom: 0px; "><i>Thank you!</i></div>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div></span></blockquote></div><br></div></body></html>