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Dear Suresh Chandra,<br>
<br>
I am not entirely sure, if the centrifugal distortion constants are
already available in Molpro2015.1, but for sure they will be
available in the new release. The centrifugal distortion constants
have been implemented in the context of VPT2 theory. I augmented
your input and you may check the output, if the distortion constants
are already implemented in your Molpro version. Note, that the SURF
calculation will be quite demanding.<br>
<br>
Bes wishes,<br>
<br>
Guntram<br>
<br>
<br>
<br>
***, OPTIMIZATION OF H2CS <br>
memory, 116, m<br>
basis=cc-pVDz<br>
geometry={<br>
H1 0.00 1.0 -1.5 <br>
H2 0.00 -1.0 -1.5 <br>
C 0.00 0.00 -1.0 <br>
S 0.00 0.00 1.0 <br>
}<br>
hf<br>
<br>
{ccsd(t), check=0<br>
orbital, ignore_error=1<br>
}<br>
optg<br>
freq, sym=auto <br>
<br>
label1<br>
{hf;start,atden}<br>
ccsd(t)<br>
<br>
surf,start1D=label1,sym=auto<br>
poly,type=qff<br>
vpt2,print=1<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 10/30/17 12:28, Prof. Suresh Chandra
wrote:<br>
</div>
<blockquote
cite="mid:490754058.7676090.1509362918097@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande,
sans-serif;font-size:16px">
<div id="yui_3_16_0_ym19_1_1509366574280_120608"><span
id="yui_3_16_0_ym19_1_1509366574280_120676">Dear Friends,</span></div>
<div id="yui_3_16_0_ym19_1_1509366574280_120677"><br>
<span id="yui_3_16_0_ym19_1_1509366574280_120676"></span></div>
<div id="yui_3_16_0_ym19_1_1509366574280_120720" dir="ltr"><span
id="yui_3_16_0_ym19_1_1509366574280_120676">I tried to
calculate rotational and centrifugal distortion constants of
H2CS with the help of input file attached herewith, but
could not get centrifugal distortion constants. Please
advise and modify the input file and send me so that I could
get the required data. </span></div>
<div id="yui_3_16_0_ym19_1_1509366574280_120662">
<div><br>
</div>
<div id="yui_3_16_0_ym19_1_1509366574280_120872">Looking
forward for your cooperation. <br>
</div>
</div>
<div id="yui_3_16_0_ym19_1_1509366574280_120723"
class="signature">
<div id="yui_3_16_0_ym19_1_1509366574280_120722">
<div id="yui_3_16_0_ym19_1_1509366574280_120721"><font
id="yui_3_16_0_ym19_1_1509366574280_120725" face="comic
sans ms" color="#000000" size="3"><br>
<span id="yui_3_16_0_ym19_1_1509366574280_120724"
style="font-weight:bold;">With regards,</span></font></div>
<div id="yui_3_16_0_ym19_1_1509366574280_120726"><span
style="font-weight:bold;"> </span></div>
<div id="yui_3_16_0_ym19_1_1509366574280_120728"><font
id="yui_3_16_0_ym19_1_1509366574280_120727"
style="font-weight:bold;" face="comic sans ms" size="3">Prof.
Suresh Chandra,<br>
<br>
Deputy Director & Professor,<br>
Amity Centre for Astronomy & Astrophysics,<br>
Amity Institute of Applied Sciences,<br>
Amity University, Sector-125, <br>
NOIDA 201313, U.P., India<br>
<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:schandra2@amity.edu">schandra2@amity.edu</a>;<br>
<a class="moz-txt-link-abbreviated" href="mailto:suresh492000@yhoo.co.in">suresh492000@yhoo.co.in</a><br>
<br>
Mob. +91-9818005663, 8368908608<br>
</font></div>
=========================================</div>
<span id="yui_3_16_0_ym19_1_1509366574280_120731"
style="background-color:rgb(255, 255,
255);font-weight:bold;">Alexander von Humboldt Fellow
(Germany),<br>
Former Director, School of Physical Sciences,<br>
S.R.T.M. University, Nanded (Maharashtra)</span></div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
********************************************************************************
Apl. 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.uni-stuttgart.de/theochem/rauhut/">www.uni-stuttgart.de/theochem/rauhut/</a>
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