<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style>
</head>
<body class='hmmessage'><div dir='ltr'>
Yes, I did but with no use.<BR>
<BR>
Rana.<BR> <BR>
<DIV>
<HR id=stopSpelling>
Date: Sat, 19 Nov 2011 08:53:30 -0800<BR>From: shiro_he@yahoo.com<BR>Subject: Re: [molpro-user] Convergence of the MCSCF<BR>To: ranazahdeh@hotmail.com<BR><BR>
<DIV style="BACKGROUND-COLOR: #fff; FONT-FAMILY: lucida console, sans-serif; COLOR: #000; FONT-SIZE: 12pt">
<DIV><SPAN>Hi Rana, </SPAN></DIV>
<DIV><SPAN>did you try to increase the number of cyles or itterations? </SPAN></DIV>
<DIV><SPAN>Shireen</SPAN></DIV>
<DIV><BR></DIV>
<DIV style="FONT-FAMILY: lucida console, sans-serif; FONT-SIZE: 12pt">
<DIV style="FONT-FAMILY: times new roman, new york, times, serif; FONT-SIZE: 12pt"><FONT size=2 face=Arial>
<DIV style="PADDING-BOTTOM: 0px; LINE-HEIGHT: 0; PADDING-LEFT: 0px; PADDING-RIGHT: 0px; HEIGHT: 0px; FONT-SIZE: 0px; PADDING-TOP: 0px" class=hr></DIV><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Rana Zahdeh <ranazahdeh@hotmail.com><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> molpro mailing list <molpro-user@molpro.net> <BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Saturday, November 19, 2011 1:56 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> [molpro-user] Convergence of the MCSCF<BR></FONT><BR>
<DIV id=ecxyiv1910761253>
<STYLE>
.ExternalClass #ecxyiv1910761253 .ecxyiv1910761253hmmessage P
{padding:0px;}
.ExternalClass #ecxyiv1910761253 body.ecxyiv1910761253hmmessage
{font-size:10pt;font-family:Tahoma;}
</STYLE>
<DIV>
<DIV dir=ltr>Dear molpro users,<BR> <BR>I need to calculate the converged MCSCF energy. I noticed in my calculation that 39 iterations were taken and<BR> <BR>the resulting MCSCF energy was given without being converged.<BR> <BR>Will you please help me to get the converged MCSCF energy. My output file is attached with this email.<BR> <BR>Thanks in advance,<BR>Rana.<BR> <BR> <BR></DIV></DIV></DIV><BR>_______________________________________________<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" target=_blank>http://www.molpro.net/mailman/listinfo/molpro-user</A><BR><BR><BR></DIV></DIV></DIV></DIV> </div></body>
</html>