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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>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:NimbusMonL-Regu">print,low=50}<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span 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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