<div dir="ltr">Hi Mallika,<div><br></div><div>Here some tips given by molpro website helping with scf not converge. You may want to check this link,</div><div><a href="https://www.molpro.net/info/2012.1/doc/manual/node172.html">https://www.molpro.net/info/2012.1/doc/manual/node172.html</a><br></div><div><br></div><div>Xi</div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Sep 2, 2015 at 7:00 AM, <span dir="ltr"><<a href="mailto:molpro-user-request@molpro.net" target="_blank">molpro-user-request@molpro.net</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Molpro-user mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Mallika Khare (Requesting for help in removing Molpro rhfpro<br>
error) (Mallika Khare)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 1 Sep 2015 13:44:17 -0400<br>
From: Mallika Khare <<a href="mailto:mkhare@mtu.edu">mkhare@mtu.edu</a>><br>
To: <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>
Subject: [molpro-user] Mallika Khare (Requesting for help in removing<br>
Molpro rhfpro error)<br>
Message-ID:<br>
<<a href="mailto:CAGesGCUmqEsrAes8ikf9i_r-usbvQ2m2CjGc5FC27GLUCesj7A@mail.gmail.com">CAGesGCUmqEsrAes8ikf9i_r-usbvQ2m2CjGc5FC27GLUCesj7A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello<br>
<br>
I am Mallika Khare, grad student in Michigan Tech.<br>
<br>
I am writing to humbly ask that I am trying to run a Molpro frequency<br>
calculation with following input:<br>
***,Phenolortho<br>
memory,50,m<br>
<br>
geomtyp=z-matrix<br>
symmetry,nosym<br>
B1=1.54000000<br>
B2=1.35520000<br>
B3=1.35520000<br>
B4=1.54000000<br>
B5=1.35520000<br>
B6=1.07000000<br>
B7=1.07000000<br>
B8=1.07000000<br>
B9=1.07000000<br>
B10=1.07000000<br>
B11=1.97020304<br>
B12=1.43000000<br>
A1=120.00000000<br>
A2=120.00000000<br>
A3=120.00000000<br>
A4=120.00000000<br>
A5=120.00000000<br>
A6=120.00000000<br>
A7=120.00000000<br>
A8=120.00000000<br>
A9=120.00000000<br>
A10=147.34791954<br>
A11=120.00000000<br>
D1=0.00000000<br>
D2=0.00000000<br>
D3=0.00000000<br>
D4=180.00000000<br>
D5=180.00000000<br>
D6=180.00000000<br>
D7=180.00000000<br>
D8=180.00000000<br>
D9=180.00000000<br>
D10=180.00000000<br>
<br>
GEOMETRY<br>
<br>
C<br>
C,1,B1<br>
C,1,B2,2,A1<br>
C,2,B3,1,A2,3,D1,0<br>
C,3,B4,1,A3,2,D2,0<br>
C,5,B5,3,A4,1,D3,0<br>
H,2,B6,1,A5,3,D4,0<br>
H,4,B7,2,A6,1,D5,0<br>
H,6,B8,5,A7,3,D6,0<br>
H,5,B9,3,A8,1,D7,0<br>
H,3,B10,1,A9,2,D8,0<br>
H,1,B11,2,A10,4,D9,0<br>
O,1,B12,2,A11,4,D10,0<br>
<br>
ENDG<br>
<br>
basis=6-31+g(d,p);<br>
{rhf;<br>
wf,charge=0,symmetry=3,spin=0;}<br>
$functional=b3lyp3;<br>
{freq,sym=nosym<br>
print}<br>
---<br>
<br>
But, I m getting an error which says :<br>
? Error<br>
? No convergence<br>
? The problem occurs in rhfpro<br>
<br>
I would be very thankful, if you can help me to remove this error.<br>
I am new to this suite and I really need help in this case, since I am<br>
directionless.<br>
<br>
Waiting for your response!<br>
<br>
Many Thanks and Regards<br>
<br>
Mallika Khare<br>
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