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Dear Bradley,<br>
<br>
actually, our VPT2 code was not designed for diatomics, but systems
with at least 3 atoms. Besides that, the VPT2 code in Molpro version
2015 can handle only asymmetric top molecules, but not linear
systems. This will change in the new release.<br>
<br>
Best wishes,<br>
<br>
Guntram<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 01/24/18 18:47, Bradley Welch wrote:<br>
</div>
<blockquote
cite="mid:CALQBhZFTPcuE-wVBhQJ_jrZOhJh0MaR+B_P5nT7iOfaTvUiMSA@mail.gmail.com"
type="cite">
<div dir="ltr">Dear all,
<div><br>
</div>
<div>I was wondering if there was a way to force SURF&VPT2
to work with a diatomic? I can get surf to generate something
but VPT2 seems to fail. I'm attaching my input. </div>
<div><br>
</div>
<div>I realize that since it's a diatomic getting an accurate
ZPVE is relatively easy, but I want to keep consistency in my
protocol & it's standard to compute the ZPVE of any
species involved with VPT2. </div>
<div><br>
</div>
<div>
<div>***,title</div>
<div>memory,1000,m</div>
<div>basis=cc-pVTZ-f12</div>
<div>mass,iso</div>
<div>geomtyp=xyz</div>
<div>geometry={</div>
<div>2 ! Number of atoms</div>
<div>molecule</div>
<div> H 0.3708505547 0.0000000000
0.0000000000</div>
<div> H -0.3708505547 0.0000000000
0.0000000000</div>
<div>}</div>
<div>gthresh,optgrad=1.d-5,optenerg=1.d-10,energy=1.d-10</div>
<div>WF,2,1,0</div>
<div>hf;MAXIT=200</div>
<div>{ccsd(t)-f12b,MAXIT=200}</div>
<div>optg</div>
<div>{freq,symm=auto;print,hessian}</div>
<div><br>
</div>
<div>label1</div>
<div>{hf</div>
<div>start,atden}</div>
<div>ccsd(t)-f12b,maxit=200</div>
<div><br>
</div>
<div>surf,start1D=label1,type=qff,sym=none,NDIM=1 !(3)
generate a QFF</div>
<div>poly,vam=0,NDIM=1 !(4)
transform the PES to polynomials</div>
<div>vpt2,print=2 !(5) do
a VPT2 calculation</div>
<div><br>
</div>
<div>---</div>
</div>
<div><br>
</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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