<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<meta name="Generator" content="Microsoft Word 14 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";
mso-fareast-language:EN-US;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.StylE-mailovZprvy17
{mso-style-type:personal-compose;
font-family:"Calibri","sans-serif";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri","sans-serif";
mso-fareast-language:EN-US;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 70.85pt 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="CS" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US">Hi all, <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I need to get information on relatively high lying excited state of a polyatomic system for a large range of structural changes. At the dissociation limit the exit/entry channel is cca 6 eV above the low energy sytem.
There are 14 electronic states below this state of interest. I started some MCSCF calculation, however, the fully dimensional energy scan escapes my computer resources availability and thus, I decided to do relaxed scan supported by chemical intuition (some
reasonable PES cuts). For these calculations I use the sequence <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US"> {MULTI; ! MCSCF for geometry optimization<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US"> save,CI=5000.2,REF=4000.2;<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US"> wf,17,1,1;<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US"> state,19;<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US"> NATORB,2150.2,PRINT,CI<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US"> CPMCSCF,GRAD,STATE=1.1 }<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US"> <o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US">followed by the “opt” command, and by the final energy evaluation for the corresponding 15 (19) states. Unfortunately, the geometry difference between the 1th and 15th states is sizable and thus, I would like to repeat
the calculations at the geometry of the respective state 15. Just mechanically modifying the input above (state=15.1) doesn’t work and it leads to convergence problems in the CPMCSCF calculations. Also some other modifications failed.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">What would be the proper strategy to do the desired calculation?
</span><span lang="EN-US" style="mso-fareast-language:CS">Any suggestions are very welcome.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:CS">Kindly <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:CS">Jan Hrusak<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:CS">________________________
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:CS">RNDr. Jan H R U S A K, CSc.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">Academy of Sciences of the Czech Republic
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">Narodni 3, 117 20 Prague 1, Czech Republic
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">tel. +420 221 403 267,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">Institute +420 266 053 436<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">fax +420 221 403 476,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">mobil +420 724 073 180
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS"><a href="mailto:hrusak@kav.cas.cz"><span style="color:blue">hrusak@kav.cas.cz</span></a>
<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
</body>
</html>