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Hi Karl,
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<div>I think it is as simple as giving each element a unique label, e.g., for HDO :</div>
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<div>mass,H1=1.0,H2=2.0,O=16.0</div>
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<div>geom={</div>
<div>O</div>
<div>H1 1 r</div>
<div>H2 1 r 2 theta}</div>
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<div>best wishes,</div>
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<div>-Kirk</div>
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<div>On Sep 30, 2014, at 8:05 PM, Irikura, Karl K. Dr. <<a href="mailto:karl.irikura@nist.gov">karl.irikura@nist.gov</a>> wrote:</div>
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<p class="MsoNormal">Hi,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I’m interested in the VSCF (and post-) features. Some experiments are available for CH2D2. I see how to specify CD4 (below), but I can’t figure out how to specify different isotopes for atoms of the same element. I would be grateful
for an example, e.g. for HDO or something simple. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">mass,H=2.014101777,C=12.0<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks for any help,<o:p></o:p></p>
<p class="MsoNormal">Karl<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="font-size:10.0pt;font-family:"Arial","sans-serif"">-------------------------------------------------------------------</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">Dr. Karl K. Irikura</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">National Institute of Standards and Technology</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">100 Bureau Drive, mail stop 8320</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">Gaithersburg, MD 20899-8320</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">voice: 301-975-2510 fax: 301-975-3670</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">email:
<a href="mailto:karl.irikura@nist.gov"><span style="color:blue">karl.irikura@nist.gov</span></a></span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif""><a href="http://www.nist.gov/mml/csd/informatics_research/index.cfm"><span style="color:blue">http://www.nist.gov/mml/csd/informatics_research/index.cfm</span></a>
</span><o:p></o:p></p>
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