<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content="text/html; charset=windows-1255" http-equiv=Content-Type>
<META content="MSHTML 5.00.2614.3500" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Hello,</FONT></DIV>
<DIV><FONT face=Arial size=2>I'm running an MCSCF calculation, followed by CI
with the the no-excitation option (NOEXC).</FONT></DIV>
<DIV><FONT face=Arial size=2>I need the CI to get non-adiabatic coupling in the
next stage.</FONT></DIV>
<DIV><FONT face=Arial size=2>However, on a few points of my potential
energy surface, the CI crashes with:</FONT></DIV>
<DIV><FONT face=Arial size=2> NO CONVERGENCE IN REFERENCE CI AFTER 50
ITERATIONS. DEMAX= 0.19D-08 VRMAX= 0.<BR>11D-08<BR> PLEASE
INCREASE MAXITI AND RETRY! </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>but the MCSCF did converge. Why is
that?</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Shai Ronen</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>--------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2>Shai Ronen<BR>School of Chemistry<BR>Tel Aviv
University<BR></FONT></DIV></BODY></HTML>