<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 Hyungjun,

<div class=""><br class="">

</div>

<div class="">please post an input (to the list, not just to me).</div>

<div class=""><br class="">

</div>

<div class="">best regards,</div>

<div class=""><br class="">

</div>

<div class="">-Kirk</div>

<div class=""><br class="">

<div>

<blockquote type="cite" class="">

<div class="">On Dec 12, 2014, at 10:55 PM, Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr" class="">hyungjun96@kaist.ac.kr</a>> wrote:</div>

<br class="Apple-interchange-newline">

<div class=""><style type="text/css" class="">

p{margin:0;padding:0;}

</style>

<div style="font-size: 11pt; font-family: 돋움; background-color: transparent;" class="">

<p class="">Dear Molpro users,</p>

<p class=""><br class="">

</p>

<p class="">I have tried to get MRCISD energy and spin orbit coupling (SOC) for 3F (term symbol)<span style="line-height: 17.6000003814697px; font-size: 11pt;" class=""> Hf atom. (Electronic configuration of Hf atom is 6s2, 5d2)</span></p>

<p class=""><br class="">

</p>

<p class="">MRCISD energy with the active space of 5d and 6s is obtained without an accurate degeneracy.</p>

<p class="">(7 states, (1Ag, 2B1g, 2B2g, 3B2g) should have the same energy.)</p>

<p class=""><br class="">

</p>

<p class="">I have a similar problem for Y atom (5s2 4d1) case, and the problem can be solved according to the Peterson's advice to increase an active space.</p>

<p class=""><br class="">

</p>

<p class="">The increased active space for Hf atom including 5s (which is semi core orbital) gives the improved result. The energy difference is reduced to 10^-6 scale but the energy level of 3F are not still perfectly degenerate.</p>

<p class=""><br class="">

</p>

<p class="">Could you provide me to recover the degeneracy in MRCI calculation?</p>

<p class=""><br class="">

</p>

<p class="">Any comments are welcome.</p>

<p class=""><br class="">

</p>

<p class="">Best regards,</p>

<p class=""><br class="">

</p>

<br class="">

<table width="99%" align="center" class="">

<tbody class="">

<tr valign="top" class="">

<td class="">

<p class=""><span style="font-family: Arial;" class="">---------------------------------------------------</span><br class="">

<span style="font-family: Arial;" class=""><b class="">Hyungjun Kim</b>, Ph. D. Student,</span><br class="">

<span style="font-family: Arial;" class="">Quantum Chemistry Laboratory, Department of Chemistry,</span></p>

<p class=""><span style="font-family: Arial;" class="">Korea Advanced Institute of Science and Technology [KAIST],</span><br class="">

<span style="font-family: Arial;" class="">Daejeon 305-701, Korea</span><br class="">

<span style="font-family: Arial;" class="">e-mail: </span><a href="mailto:hyungjun96@kaist.ac.kr" class=""><span style="font-family: Arial;" class="">hyungjun96@kaist.ac.kr</span></a><span style="font-family: Arial;" class=""> or

<a href="mailto:hyungjun96@gmail.com" class="">hyungjun96@gmail.com</a></span></p>

<span style="font-family: Arial;" class=""></span>

<p class=""><span style="font-family: Arial;" class="">phone : +82-42-350-2861</span></p>

<span style="font-family: Arial;" class=""></span>

<p class=""><span style="font-family: Arial;" class="">mobile phone : +82-10-8537-5051</span></p>

<span style="font-family: Arial;" class=""></span>

<p class=""><span style="font-family: Arial;" class="">web : <a href="http://qclab.kaist.ac.kr" class="">

http://qclab.kaist.ac.kr</a></span><br class="">

</p>

</td>

</tr>

</tbody>

</table>

<p class=""><br class="">

</p>

</div>

<img id="mailexp" width="0" heigh="0" border="0" src="https://mail.kaist.ac.kr/Mail?act=RECEIPT_CHECK&ukey=548be2f33feb223438c42453&userid=hyungjun96&mhost=kaist.ac.kr&ahost=d0001" class="">_______________________________________________<br class="">

Molpro-user mailing list<br class="">

<a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class="">

http://www.molpro.net/mailman/listinfo/molpro-user</div>

</blockquote>

</div>

<br class="">

</div>

</body>

</html>