<div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">Have you tried increasing the shift value 0.2 to 0.3 as the error suggested?<br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">Mahesh<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 18, 2015 at 5:30 PM,  <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>
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   1. Negative denominators were detected (behnam nikoobakht)<br>
<br>
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Message: 1<br>
Date: Tue, 17 Mar 2015 18:55:16 +0000 (UTC)<br>
From: behnam nikoobakht <<a href="mailto:bnikoobakht@yahoo.com">bnikoobakht@yahoo.com</a>><br>
To: "<a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>" <<a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>><br>
Subject: [molpro-user] Negative denominators were detected<br>
Message-ID:<br>
        <<a href="mailto:269910012.1779946.1426618516999.JavaMail.yahoo@mail.yahoo.com">269910012.1779946.1426618516999.JavaMail.yahoo@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I am doing RS2C caclaution. I have problem with RS2C method.? this is my input:<br>
***,test<br>
?gprint,basis<br>
?gexpec,dm,sm,qm<br>
???????????????????????????????????????????????????????????????????????????????? !<br>
?basis={C=cc-pCVTZ;H=cc-pVTZ}<br>
?geometry={<br>
?angstrom<br>
...10 atoms<br>
}?hf<br>
?wf,29,4,1;<br>
?orbprint,50<br>
?{multi;occ,7,2,6,2<br>
?closed,5,0,5,0<br>
?wf,29,4,1;wf,29,2,1;wf,29,1,1;state,3;wf,29,3,1;state,2<br>
?natorb,ci,print;<br>
?thresh,0.03<br>
?orbprint,20}?{rs2c,nocheck<br>
?wf,29,4,1;<br>
?orbital,ignore_error;<br>
?state,1,1<br>
?thresh,printci=0.03<br>
?print,ref=0,ref=1}<br>
?{rs2c,nocheck,shift=0.20<br>
?wf,29,2,1;<br>
?orbital,ignore_error;<br>
?state,1,1<br>
?thresh,printci=0.03<br>
?print,ref=0,ref=1}<br>
?{rs2c,nocheck,shift=0.20<br>
?wf,29,1,1;<br>
?orbital,ignore_error;<br>
?state,3,1,2,3<br>
?thresh,printci=0.03<br>
?print,ref=0,ref=1}<br>
?{rs2c,nocheck,shift=0.20<br>
?wf,29,3,1;<br>
?orbital,ignore_error;<br>
?state,2,1,2<br>
?thresh,printci=0.03<br>
?print,ref=0,ref=1}<br>
----Then I have the following error:<br>
?Negative denominators were detected.<br>
?Inspect the output and use a level shift to remove them.<br>
?In alternative, if negative denominators only<br>
?appeared in spaces S0 and/or I0, the hybrid<br>
?functional CIPT2 (MRCI+CASPT2) can be used.<br>
Is there any suggestion?<br>
Thank you very much in advance<br>
Behnam<br>
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End of Molpro-user Digest, Vol 80, Issue 11<br>
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</blockquote></div><br></div>