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Dear John,<br>
<br>
the problem is due to version 2010.1. Just delete the directive
"intensity,dipole=2" and add the option "dipole=2" to the "surf"
program. This should fix your problem. The syntax, which you used,
refers to versions 2012 and 2015.<br>
<br>
Best wishes,<br>
<br>
Guntram<br>
<br>
<br>
<div class="moz-cite-prefix">On 01/05/2016 11:25 AM, Simmie, John
wrote:<br>
</div>
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<p class="MsoNormal">Page 390 of the 2015 manual has an example
which I want to modify to get an estimate of the anharmonic
ZPE via
<o:p></o:p></p>
<p class="MsoNormal">ZPVE=1 or should it be via THERMO=1 and
VSCF ?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">memory,20,m<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">geomtyp=xyz<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">orient,mass<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">geometry={<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">3<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">Water<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">O
0.0675762564 0.0000000000 -1.3259214590<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">H
-0.4362118830 -0.7612267436 -1.7014971211<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">H
-0.4362118830 0.7612267436 -1.7014971211<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">}<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">mass,iso<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">basis=vdz<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">logfile,scratch<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">hf<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">mp2<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">optg<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">{frequencies,symm=auto<o:p></o:p></span></p>
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style="font-size:9.0pt;font-family:NimbusMonL-Regu">print,low=50}<o:p></o:p></span></p>
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style="font-size:9.0pt;font-family:NimbusMonL-Regu">label1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">{hf<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">start,atden}<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">{mp2<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">cphf,1}<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">{surf,start1D=label1,sym=auto<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">intensity,dipole=2}<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">vscf,combi=1<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu">vci,version=3,combi=1<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:9.0pt;font-family:NimbusMonL-Regu"><o:p> </o:p></span></p>
<p class="MsoNormal">But intensity and dipole are not recognised
(?) by the input checker; is it because I’m using Version
2010.1?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-IE">Prof.
John M. Simmie::Combustion Chemistry Centre<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-IE">
NUI Galway::Ireland<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#222222;background:white;mso-fareast-language:EN-IE">
Mo shùile togam suas</span><span
style="mso-fareast-language:EN-IE"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<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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