<html><head></head><body><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_1510601672014_150512"><span></span></div><div id="yui_3_16_0_ym19_1_1510601672014_150510"><div id="yui_3_16_0_ym19_1_1510601672014_150559" dir="ltr"> Dear Dr. Brandao,</div><div id="yui_3_16_0_ym19_1_1510601672014_150560" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1510601672014_150561" dir="ltr">In the two outputs, the coordinates of atoms are quite different. In general, the coordinates are with respect to the origin at the center-of-mass of the molecule. When the coordinates are different, the bond lengths and angles have to be different. Our aim is to calculate interaction potential between the molecule of interest (say, H2CS) and colliding partner He atom. The He atom would be placed at various positions relative to the center-of mass of the H2CS. In the event of different coordinates of constituent atoms, the interaction potential would be different and whole aim would be spoiled. <br></div></div><div id="yui_3_16_0_ym19_1_1510601672014_150465" class="signature"><div id="yui_3_16_0_ym19_1_1510601672014_150464"><div id="yui_3_16_0_ym19_1_1510601672014_150509"><font id="yui_3_16_0_ym19_1_1510601672014_150508" color="#000000" face="comic sans ms" size="3"><br><span id="yui_3_16_0_ym19_1_1510601672014_150507" style="font-weight:bold;">With regards,</span></font></div><div id="yui_3_16_0_ym19_1_1510601672014_150506"><span style="font-weight:bold;"> </span></div><div id="yui_3_16_0_ym19_1_1510601672014_150463"><font id="yui_3_16_0_ym19_1_1510601672014_150504" style="font-weight:bold;" face="comic sans ms" size="3">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: schandra2@amity.edu;<br> suresh492000@yhoo.co.in<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 class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"><font face="Arial" size="2"> On Monday, 13 November 2017 9:10 AM, João Brandão <jbrandao@ualg.pt> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv2700379370"><div>
<font face="Verdana">Dear Suresh Chandra<br clear="none">
<br clear="none">
Have you computed the distances and angles?<br clear="none">
At first sight, the distances between the atoms seem to be the same and
you simple have a translation/rotation of the system.<br clear="none">
<br clear="none">
Best regards<br clear="none">
<br clear="none">
João Brandão</font><br clear="none">
<br clear="none">
Em 10-11-2017 06:50, Prof. Suresh Chandra escreveu:
<blockquote type="cite">
<div class="yiv2700379370yqt1997936901" id="yiv2700379370yqt68434"><div style="color:rgb(0, 0, 0);background-color:rgb(255, 255, 255);font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;">
<div dir="ltr" id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132812"><span id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132813">Dear Friends,<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132814" clear="none">
<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132815" clear="none">
We have optimized H2CS on 21 September 2017 and on 1 April 2014 with
the help of<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132816" clear="none">
MOLPRO using the same basis-set and the same method, but we got two
different results, <br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132817" clear="none">
</span></div>
<div id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_133112"><span id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132818">attached herewith (where
lines are deleted in the text; one can ask for complete output). For
example, <br clear="none">
</span></div>
<div id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_133179"><span id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132818">in the output file
h2cs_opt-fixed.out, the optimized coordinates are:</span></div>
<span id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132818"><br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132820" clear="none">
Atomic Coordinates<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132821" clear="none">
<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132822" clear="none">
Nr Atom Charge X Y Z<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132823" clear="none">
<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132824" clear="none">
1 H1 1.00 0.000000000 1.765967499 -2.745177896<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132825" clear="none">
2 H2 1.00 0.000000000 -1.765967499 -2.745177896<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132826" clear="none">
3 C 6.00 0.000000000 0.000000000 -1.634732411<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132827" clear="none">
4 S 16.00 0.000000000 0.000000000 1.455909829<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132828" clear="none">
<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132829" clear="none">
On the other side, the optimized coordinates in the output file
H2CS_opt2.out are:<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132830" clear="none">
<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132831" clear="none">
Atomic Coordinates<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132832" clear="none">
<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132833" clear="none">
Nr Atom Charge X Y Z<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132834" clear="none">
<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132835" clear="none">
1 H1 1.00 0.000000000 1.765973450 -3.050725593<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132836" clear="none">
2 H2 1.00 0.000000000 -1.765973450 -3.050725593<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132837" clear="none">
3 C 6.00 0.000000000 0.000000000 -1.940275913<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132838" clear="none">
4 S 16.00 0.000000000 0.000000000 1.150376265<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132839" clear="none">
<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132840" clear="none">
There is large difference. Could you please suggest me some reason for
the<br id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132841" clear="none">
</span>
<div id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_133124"><span id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132818">difference between the two
outputs.</span></div>
<div id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_133123"><span id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132818"><br clear="none">
</span></div>
<div id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132744"> <font id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132774" color="#000000" face="comic sans ms" size="3"><span id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132773" style="font-weight:bold;">With
regards,</span></font></div>
<div class="yiv2700379370signature" id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132746">
<div id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132745">
<div id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132772"><span style="font-weight:bold;"> </span></div>
<div id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132771"><font id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_132770" style="font-weight:bold;" face="comic sans ms" size="3">Prof. Suresh Chandra,<br clear="none">
<br clear="none">
Deputy Director & Professor,<br clear="none">
Amity Centre for Astronomy & Astrophysics,<br clear="none">
Amity Institute of Applied Sciences,<br clear="none">
Amity University, Sector-125, <br clear="none">
NOIDA 201313, U.P., India<br clear="none">
<br clear="none">
Email: <a rel="nofollow" shape="rect" class="yiv2700379370moz-txt-link-abbreviated" ymailto="mailto:schandra2@amity.edu" target="_blank" href="mailto:schandra2@amity.edu">schandra2@amity.edu</a>;<br clear="none">
<a rel="nofollow" shape="rect" class="yiv2700379370moz-txt-link-abbreviated" ymailto="mailto:suresh492000@yhoo.co.in" target="_blank" href="mailto:suresh492000@yhoo.co.in">suresh492000@yhoo.co.in</a><br clear="none">
<br clear="none">
Mob. +91-9818005663, 8368908608<br clear="none">
</font></div>
=========================================</div>
<span id="yiv2700379370yui_3_16_0_ym19_1_1510241240540_133087" style="background-color:rgb(255, 255, 255);font-weight:bold;">Alexander
von Humboldt Fellow (Germany),<br clear="none">
Former Director, School of Physical Sciences,<br clear="none">
S.R.T.M. University, Nanded (Maharashtra)</span></div>
</div></div>
<div id="yiv2700379370DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br clear="none">
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<pre></pre><fieldset class="yiv2700379370mimeAttachmentHeader"></fieldset>
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</blockquote>
<br clear="none">
<pre class="yiv2700379370moz-signature">--
João Brandão
Dep. de Química e Farmácia
Universidade do Algarve
8005-139 Faro, Portugal
e-mail: <a rel="nofollow" shape="rect" class="yiv2700379370moz-txt-link-abbreviated" ymailto="mailto:jbrandao@ualg.pt" target="_blank" href="mailto:jbrandao@ualg.pt">jbrandao@ualg.pt</a></pre>
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