<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Dear Debrashee Manna,<br>
<br>
infrared intensities can only be computed for those methods, for
which analytical gradients are available. This is not the case for
CCSD(T). In principle there are several solutions to your problem:<br>
<br>
1) You may switch from CCISD(T) to QCISD(T). Typically the
deviations are small, but it depends on the system. In that case
your input should work.<br>
<br>
2) The 2nd option would be to compute the PES at the CCSD(T) level
and the dipole moment surfaces at the QCISD(T) level. Then you would
need to change your input to<br>
<br>
hf<br>
ccsd(t)<br>
optg<br>
{freq,symm=auto<br>
print,low=50}<br>
<br>
label1<br>
{hf<br>
start,atden}<br>
ccsd(t)<br>
etmp=_energy<br>
{qcisd(t)<br>
cphf,1}<br>
energy=etmp<br>
<br>
{surf,start1D=label1,sym=auto<br>
intensity,dipole=2<br>
disk,where=home,dump='molecule.pot'}<br>
vscf<br>
put,irspec,irspec.gnu<br>
<br>
As the generation of the PES for the anharmonic calculations
typically is quite demanding, I always recommend to dump the PES to
disk. For that reason I also inserted the DISK directive into your
input. You may have a look into the manual.<br>
<br>
Best wishes,<br>
<br>
Guntram<br>
<br>
<br>
<br>
On 04/25/2013 02:29 PM, Debashree wrote:
<blockquote
cite="mid:CAEWaks56hMUjXtRzE0_sHaitDfajXcyfEoc8GFOQp+YN1gXEOA@mail.gmail.com"
type="cite">
<div dir="ltr">Hello!!
<div style="">I want to calculate vibrational frequencies along
with their intensities using ccsd(t) method and i am using
following options,</div>
<div style=""><br>
</div>
<div style=""><br>
</div>
<div style=""> <span style="white-space: pre-wrap;">hf</span></div>
<pre style="white-space: pre-wrap;">ccsd(t)
optg
{frequencies,symm=auto
print,low=50}
label1
{hf
start,atden}
{ccsd(t)
cphf,1}
{surf,start1D=label1,sym=auto
intensity,dipole=2}
vscf
put,irspec,irspec.gnu
</pre>
<pre><span style="white-space: pre-wrap;">This is giving the frequency values but the intensity values are coming zero.</span></pre>
<pre style=""><span style="white-space: pre-wrap;">Please help me out.</span></pre>
<pre style=""><span style="white-space: pre-wrap;">
</span></pre>
<pre style=""><span style="white-space: pre-wrap;">With regards,</span></pre>
<pre style=""><span style="white-space: pre-wrap;">Debashree Manna
</span></pre>
<div class="" style="margin: 2px 0px 0px; font-family:
arial,sans-serif; font-size: 13px;">
<div id=":20t" class="" tabindex="0"><img
moz-do-not-send="true" class=""
src="https://mail.google.com/mail/u/0/images/cleardot.gif"></div>
</div>
</div>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Molpro-user mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>
<a class="moz-txt-link-freetext" href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
********************************************************************************
Prof. Dr. Guntram Rauhut
Institut f. Theoretische Chemie
Universitaet Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
Tel. : +49/(0)711/685-64405
FAX : +49/(0)711/685-64442
E-Mail : <a class="moz-txt-link-abbreviated" href="mailto:rauhut@theochem.uni-stuttgart.de">rauhut@theochem.uni-stuttgart.de</a>
HTTP : <a class="moz-txt-link-abbreviated" href="http://www.theochem.uni-stuttgart.de/~rauhut/">www.theochem.uni-stuttgart.de/~rauhut/</a>
********************************************************************************
</pre>
</body>
</html>