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<div class="moz-cite-prefix">Dear Prof. Chandra,<br>
<br>
I am sorry saying that but to me your "problem" does seem trivial.
In QC codes, users provide coordinates and obtain energy as
function of these coordinates - what can be more trivial than
that? This is user's task to provide coordinates he/she wants.<br>
<br>
Normally, if the Z-matrix input is used, molpro shifts (all) atoms
such as origin (which is (0,0,0) in any case) coincides with
nuclear center of mass (from where I guess 0.16114 comes from),
and rotates (whole) molecule to intertia axes - these operations
do not change the energy. I understand that in your case this is
not good, as you have fixed molecule and move He around. Then you
should simply use 'noorient' option and provide Cartesian
coordinates for all atoms, as easy as this. Note that molpro has
simple fortran-style input language including standard functions,
for example to easily explicitly transform from spherical to
Carthesian coordinates. <br>
<br>
As to what the "interaction energy" He-molecule is, of course this
depends on how you place the molecule, with origin at center of
mass or not etc, but this is a physical problem you should address
youself and has nothing to do with molpro or any other QC code -
these codes can not know what you call the "interaction energy",
they just calculate total energy for given set of coordinates of
all atoms.<br>
<br>
Hope this will be useful for you,<br>
<br>
Best wishes,<br>
<br>
Alexander<br>
<br>
<br>
Le 24/11/2017 à 08:02, Prof. Suresh Chandra a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:1705000729.2815034.1511506944150@mail.yahoo.com">
<div style="color:#000; background-color:#fff;
font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande,
sans-serif;font-size:16px">
<div id="yui_3_16_0_ym19_1_1511365095146_431274" dir="ltr"><span
id="yui_3_16_0_ym19_1_1511365095146_431275">Dear Prof. Dr.
Werner,</span></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431276" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431277" clear="none">
<span id="yui_3_16_0_ym19_1_1511365095146_431278"></span></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431279" dir="ltr"><span
id="yui_3_16_0_ym19_1_1511365095146_431280">Many thanks for
your email. We highly appreciate that you are keeping
dialogue open. The owners of MOLPRO are supposed to address
the problems. <br
id="yui_3_16_0_ym19_1_1511365095146_431281" clear="none">
</span></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431282" dir="ltr"><span
id="yui_3_16_0_ym19_1_1511365095146_431283"><br
id="yui_3_16_0_ym19_1_1511365095146_431284" clear="none">
</span></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431285" dir="ltr"><span
id="yui_3_16_0_ym19_1_1511365095146_431286">However, nothing
new has emerged from your email, because of the following.
We have sent you two set of coordinates of atoms of H2CS,
here called OS1 and OS2, respectively.</span></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431287" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431288" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431289" dir="ltr">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br
id="yui_3_16_0_ym19_1_1511365095146_431290" clear="none">
<span id="yui_3_16_0_ym19_1_1511365095146_431291"></span></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431292" dir="ltr"><span
id="yui_3_16_0_ym19_1_1511365095146_431293">OS1
</span></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431294">
H1 0.000000000 1.765973450 -3.050725593<br
id="yui_3_16_0_ym19_1_1511365095146_431295" clear="none">
H2 0.000000000
-1.765973450 -3.050725593<br
id="yui_3_16_0_ym19_1_1511365095146_431296" clear="none">
C 0.000000000
0.000000000 -1.940275913<br
id="yui_3_16_0_ym19_1_1511365095146_431297" clear="none">
<div id="yui_3_16_0_ym19_1_1511365095146_431298" dir="ltr">
S 0.000000000 0.000000000 1.150376265</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431299" dir="ltr">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431300" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431301" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431302" dir="ltr">OS2</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431303" dir="ltr">
H1 0.000000000 1.765967499 -2.745177896<br
id="yui_3_16_0_ym19_1_1511365095146_431304" clear="none">
H2 0.000000000
-1.765967499 -2.745177896<br
id="yui_3_16_0_ym19_1_1511365095146_431305" clear="none">
C 0.000000000
0.000000000 -1.634732411<br
id="yui_3_16_0_ym19_1_1511365095146_431306" clear="none">
S 0.000000000
0.000000000 1.455909829</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431307" dir="ltr">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431308" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431309" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431310" dir="ltr">in
your calculations, you have introduced third set, here
called YS, as the following</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431311" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431312" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431313" dir="ltr">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br
id="yui_3_16_0_ym19_1_1511365095146_431314" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431315" dir="ltr">YS<br
id="yui_3_16_0_ym19_1_1511365095146_431316" clear="none">
</div>
</div>
<font id="yui_3_16_0_ym19_1_1511365095146_431317" size="3"
face="comic sans ms" color="#000000">
H1 0.000000000 1.765973450 -3.211867166<br
id="yui_3_16_0_ym19_1_1511365095146_431318" clear="none">
</font>
<div id="yui_3_16_0_ym19_1_1511365095146_431319" dir="ltr"><font
id="yui_3_16_0_ym19_1_1511365095146_431320" size="3"
face="comic sans ms" color="#000000">
H2 0.000000000 -1.765973450 -</font><font
id="yui_3_16_0_ym19_1_1511365095146_431321" size="3"
face="comic sans ms" color="#000000"><font
id="yui_3_16_0_ym19_1_1511365095146_431322" size="3"
face="comic sans ms" color="#000000"><font
id="yui_3_16_0_ym19_1_1511365095146_431323" size="3"
face="comic sans ms" color="#000000">3.211867166</font></font></font></div>
<font id="yui_3_16_0_ym19_1_1511365095146_431324" size="3"
face="comic sans ms" color="#000000">
C 0.000000000 0.000000000 -2.101417486<br
id="yui_3_16_0_ym19_1_1511365095146_431325" clear="none">
</font>
<div id="yui_3_16_0_ym19_1_1511365095146_431326" dir="ltr">
S 0.000000000 0.000000000 0.989234692</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431327" dir="ltr">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431328" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431329" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431330" dir="ltr">Shifting
of coordinates along z-axis has been main concerned in our
discussion. So, from above, we have</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431331" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431332" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431333" dir="ltr">z(OS1)
+ 0.30554 = z(OS2) <br
id="yui_3_16_0_ym19_1_1511365095146_431334" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431335" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431336" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431337" dir="ltr">z(YS)
+0.16114 = z(OS1) <br
id="yui_3_16_0_ym19_1_1511365095146_431338" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431339" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431340" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431341" dir="ltr">z(YS)
+ 0.46668 = z(OS2)</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431342" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431343" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431344" dir="ltr">Here,
0.46668 = 0.30554 + 0.16114. First, we could not understand
how the figure 0.16114 has appeared. Now, you have done two
calculations for the following combinations:</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431345" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431346" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431347" dir="ltr">(1).
H2CS (YS) + He (x, y, z)<br
id="yui_3_16_0_ym19_1_1511365095146_431348" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431349" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431350" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431351" dir="ltr">(2).
H2CS(OS2) + He (x, y, z+0.46668)</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431352" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431353" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431354" dir="ltr">The
results of these two calculations have to be equal, as in (2)
both H2CS and He are shifted by the same amount 0.46668 as
compared to (1). It obviously does not show any progress for
solving our problem, which we consider not to be trivial.<br
id="yui_3_16_0_ym19_1_1511365095146_431355" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431356" dir="ltr"><br
id="yui_3_16_0_ym19_1_1511365095146_431357" clear="none">
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_431358" dir="ltr">
<div dir="ltr">Submitted for your and others kind
consideration.</div>
</div>
<div id="yui_3_16_0_ym19_1_1511365095146_429342"> </div>
<div id="yui_3_16_0_ym19_1_1511365095146_431375"
class="signature">
<div id="yui_3_16_0_ym19_1_1511365095146_431374">
<div id="yui_3_16_0_ym19_1_1511365095146_431373"><font
size="3" face="comic sans ms" color="#000000"><br>
<span style="font-weight:bold;">With regards,</span></font></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431376"><span
style="font-weight:bold;"> </span></div>
<div id="yui_3_16_0_ym19_1_1511365095146_431378"><font
style="font-weight:bold;" size="3" face="comic sans ms">Prof.
Suresh Chandra,<br>
<br>
Deputy Director & Professor,<br>
Amity Centre for Astronomy & Astrophysics,<br>
Amity Institute of Applied Sciences,<br>
Amity University, Sector-125, <br>
NOIDA 201313, U.P., India<br>
<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:schandra2@amity.edu">schandra2@amity.edu</a>;<br>
<a class="moz-txt-link-abbreviated" href="mailto:suresh492000@yahoo.co.in">suresh492000@yahoo.co.in</a><br>
<br>
Mob. +91-9818005663, 8368908608<br>
</font></div>
=========================================</div>
<span style="background-color:rgb(255, 255,
255);font-weight:bold;">Alexander von Humboldt Fellow
(Germany),<br>
Former Director, School of Physical Sciences,<br>
S.R.T.M. University, Nanded (Maharashtra)</span></div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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