<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
Dear Dennis,<br>
<br>
actually, what you are doing is the proper way of doing it and you
cannot avoid the 3 transformations of the potential. Let me explain
this: The SURF program calculates the potential in term of grid
points. As you want to compute isotopic effects you need to span the
potential in terms of the new mass-weighted normal coordinates. This
can only be done once an analytical representation of the potential
is available. Therefore you need to transform the grid
representation to a polynomial one with the POLY program prior to
the call of PESTRANS. For technical reasons PESTRANS always provides
a grid representation. At this point (after the call of PESTRANS)
you may decide what to do. You can use the grid-based VSCF and VCI
programs directly, which means that you may avoid the POLY call
after the PESTRANS program. However, as the polynomial based
VSCF/VCI programs are usually much faster, it is advantageous to
call POLY again (as you do) and run then the polynomial based
VSCF/VCI programs.<br>
<br>
Looking at your input I realized that the call of the VRC card is
not consistent. Once you do not put it as an option to the SURF
program, VRCs are not calculated. As a consequence, they cannot be
used later on.<br>
<br>
I hope, this helps,<br>
<br>
Guntram<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 07/10/17 17:25, Dinu, Dennis Florian
wrote:<br>
</div>
<blockquote
cite="mid:03DF623C9A80794AADC9AE820307C12669DC1868@XMBX2.uibk.ac.at"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" id="owaParaStyle">P {margin-top:0;margin-bottom:0;}</style>
<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">Dear Molpro-Team,<br>
<br>
I need a hint on a rather simple problem. Currently I am trying
to get into MOLPROs capabilities of calculating anharmonic
vibrational spectrum (e.g. VSCF) of isotopologues with the
PROGRAMS: SURF, POLY and PESTRANS.
<br>
<br>
The specific example is to obtain the spectrum of deuterated
water "HDO", by transforming the PES of a previous calculation
of non-deuterated water "H<sub>2</sub>O".
<br>
<br>
I use the following input for the calculation:<br>
<br>
<font size="1">-----------------------------------------------------------------------</font><br>
<font size="1">***,h2o vibrational test<br>
memory,64,m<br>
gprint,orbitals,basis<br>
<br>
geometry={<br>
O<br>
H1,O,B1<br>
H2,O,B1,H1,A1<br>
}<br>
B1= 0.95907103 ANG<br>
A1= 103.51462331 DEGREE<br>
<br>
orient,mass<br>
mass,iso<br>
<br>
basis=vtz<br>
<br>
hf<br>
mp2<br>
optg<br>
<br>
label1<br>
{hf<br>
start,atden<br>
}<br>
mp2<br>
<br>
{surf,start1D=label1<br>
disk,where='scr',extern='h2o_1D2D3D_mp2_di_vrc.pot'}<br>
<br>
poly,dipole=1,vrc=1<br>
<br>
{pestrans,vrc=1,plot=3<br>
intensity,dipole=1<br>
mass,2,2.01410178d0}<br>
<br>
poly,dipole=1,vrc=0<br>
<br>
vscf,type=poly,dipole=1,combi=2,ubound=10000<br>
vci,type=poly,vam=3,dipole=1,combi=2,ubound=10000<br>
<br>
put,irspec,irspec.dat<br>
</font><br>
<font size="1">-----------------------------------------------------------------------</font><br>
<br>
This yields the correct results, but as you can see, i need to
transform the initial PES three times! I think there should be a
more sensible way of doing this?<br>
<br>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Molpro-user mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>
<a class="moz-txt-link-freetext" href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></pre>
</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>
********************************************************************************
</pre>
</body>
</html>