<div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif">Dear Zhao, <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif"> You can mix two states which belong to different irreducible representation if you do the calculation in lower symmetry where B1 and B2 will reduce to single irrep. But if you molecule is in higher symmetry they will not mix. Off-diagonal terms will be zero. <br></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><b><span style="font-family:'comic sans ms',sans-serif;background-color:rgb(255,0,0)">Mr. Jyotirmoy Ray<br>Int. PhD. student<br>SGR's lab<br>Inorganic & Physical Chemistry Unit<br>Indian Institute of Science, Bangalore<br>Pin-560 012<br>Mobile No. : 9902235995</span></b><br></div></div></div></div></div>
<br><div class="gmail_quote">On 16 October 2017 at 15:30, <span dir="ltr"><<a href="mailto:molpro-user-request@molpro.net" target="_blank">molpro-user-request@molpro.net</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Molpro-user mailing list submissions to<br>
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Today's Topics:<br>
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1. Can MS-CASPT2 mix states with different irreducible<br>
representation (=?ISO-8859-1?B?<wbr>ZGVyIEFuYmV0ZXIgZGVzIEdlaXN0ZX<wbr>M=?=)<br>
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Date: Thu, 12 Oct 2017 20:42:20 +0800<br>
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Subject: [molpro-user] Can MS-CASPT2 mix states with different<br>
irreducible representation<br>
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Dear Molpro users<br>
My name is Chongyang Zhao. A postdoctoral in Tsinghua university. The SA-CASSCF shows very close energies of states with different irreducible representation (for example, B1 state and B2 state, only 0.6kcal/mol). Can the molpro run the MS-CASPT2 mixing the B1 state and B2 state.<br>
I saw the manual, it seams that the MS-CASPT2 can mix many states under same irreducible representation.<br>
thanks for your answer!<br>
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