From owner-chemistry -8 at 8- ccl.net Sun Apr  5 12:18:00 2009
From: "veronica ferraresi veroferraresi%x%gmail.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL: SCF is confused
Message-Id: <-39013-090405121518-14744-gu7g1hgt+uOKLCJ49kwThg:+:server.ccl.net>
X-Original-From: veronica ferraresi <veroferraresi .. gmail.com>
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Date: Sun, 5 Apr 2009 13:15:05 -0300
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Sent to CCL by: veronica ferraresi [veroferraresi**gmail.com]
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Hello
try scf(nodiis) or scf(fermi)
Vero

2009/4/4 ilke ugur ilke_ugur-x-yahoo.com <owner-chemistry,+,ccl.net>

> Dear All,
>
> I tried to calculate single point energy of a molecule in water with
> MPWB1K. It never terminates and gives the following error.
>
>  Density matrix is not changing but DIIS error= 3.08D-02 CofLast= 1.38D-04.
>  The SCF is confused.
>
> I tried to change scf=tight to scfmax=1000-2000. I also tried to change the
> geometry but it did not worked either.
>
> Any suggestions
>
> Thank you,
> Ilke Ugur
>
>

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Hello<br>try scf(nodiis) or scf(fermi)<br>Vero<br><br><div class=3D"gmail_q=
uote">2009/4/4 ilke ugur <a href=3D"http://ilke_ugur-x-yahoo.com">ilke_ugur=
-x-yahoo.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry,+,cc=
l.net">owner-chemistry,+,ccl.net</a>&gt;</span><br>
<blockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, =
204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><table border=3D"=
0" cellpadding=3D"0" cellspacing=3D"0"><tbody><tr><td style=3D"font-family:=
 inherit; font-style: inherit; font-variant: inherit; font-weight: inherit;=
 font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-=
stretch: inherit;" valign=3D"top">
<div>Dear All,</div>
<div>=A0</div>
<div>I tried to calculate single point energy of a molecule in water with M=
PWB1K. It never terminates and gives the following error.</div>
<div>=A0</div>
<div>=A0Density matrix is not changing but DIIS error=3D 3.08D-02 CofLast=
=3D 1.38D-04.<br>=A0The SCF is confused.</div>
<div>=A0</div>
<div>I tried to change scf=3Dtight to scfmax=3D1000-2000. I also tried to c=
hange the geometry but it did not worked either. </div>
<div>=A0</div>
<div>Any suggestions</div>
<div>=A0</div>
<div>Thank you,</div>
<div>Ilke Ugur</div></td></tr></tbody></table><font color=3D"#888888"><br>



      </font></blockquote></div><br>

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