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<DIV><FONT face=Arial size=2>Hello,</FONT></DIV>
<DIV><FONT face=Arial size=2>I've asked this question before, but got no reply.
Perhaps someone can help me now.</FONT></DIV>
<DIV><FONT face=Arial size=2>I'm computing a surface and calculating two states
(with MCSCF) and the nonadiabatic couplings between them. To calculate the
</FONT></DIV>
<DIV><FONT face=Arial size=2>nonadiabatic coupling I need to run CI with the no
excitations option after the multi program. The problem is this: The
CI</FONT></DIV>
<DIV><FONT face=Arial size=2>doesn't converge in 50 iterations and the program
exits with error, even though the multi program converged. </FONT></DIV>
<DIV><FONT face=Arial size=2>As far as I understand the CI with no excitations
should be equivalent to the multi, so why is the problem? is this a
bug?</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Many thanks in advance,</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Shai Ronen<BR>School of Chemistry<BR>Tel Aviv
University<BR>Tel Aviv 69978<BR>Israel<BR>Phone: 972-3-6405910<BR>Fax:
972-3-6405911</FONT></DIV>
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