<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
<font face="Verdana">Dear Prof. Suresh Chandra<br>
<br>
<b>Sorry, but the statement:</b> <i>"When the coordinates are
different, the bond lengths and angles have to be different." </i><b>Is
wrong.<br>
There is no geometry rule to support it.</b><br>
<br>
I have computed the distances for you:<br>
<br>
1 H1 1 0.000000000 1.765967499 -2.745177896 <br>
2 H2 1 0.000000000 -1.765967499 -2.745177896
<br>
3 C 6 0.000000000 0.000000000 -1.634732411
<br>
4 S 16 0.000000000 0.000000000 1.455909829 <br>
<br>
</font><font face="Verdana">
rhh rh1c rh2c
rh1s rh2s rcs</font><font
face="Verdana"> <br>
</font><font face="Verdana"> 3.531934998 2.086080148
2.086080148 4.557167901 4.557167901 3.09064224</font><br>
<font face="Verdana"> <br>
1 H1 1 0.000000000 1.765973450 -3.050725593 <br>
2 H2 1 0.000000000 -1.765973450 -3.050725593
<br>
3 C 6 0.000000000 0.000000000 -1.940275913
<br>
4 S 16 0.000000000 0.000000000 1.150376265
<br>
<br>
</font><font face="Verdana">
rhh rh1c rh2c
rh1s rh2s rcs</font><font
face="Verdana"> <br>
</font><font face="Verdana"> 3.5319469 2.086087419
2.086087419 4.557183236 4.557183236 3.090652178</font><br>
<font face="Verdana"><br>
>From one of the triangle rules: <i>"If the 3 sides are equal, the
triangles are equal",</i> we can also say that all the angles are the
same.<br>
<br>
<b>Looking carefully you just have a translation of -0.305548 in the zz
axis, and the centre of mass is not the same in both results.<br>
</b></font><font face="Verdana"><br>
So you got the same result... And the He atom should be located at
different <b>relative</b> positions. <br>
<br>
Best regards<br>
<br>
João Brandão<br>
<br>
<br>
<br>
<br>
</font><br>
<br>
<br>
Em 14-11-2017 07:39, Prof. Suresh Chandra escreveu:
<blockquote cite="mid:1746911693.1912012.1510645198089@mail.yahoo.com"
type="cite">
<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 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: <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@yhoo.co.in">suresh492000@yhoo.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 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 <a class="moz-txt-link-rfc2396E" href="mailto:jbrandao@ualg.pt"><jbrandao@ualg.pt></a> 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 moz-do-not-send="true" 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 moz-do-not-send="true" 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">
<table class="yahoo-compose-table-card"
style="border-top: 1px solid rgb(211, 212, 222);">
<tbody>
<tr>
<td colspan="1" rowspan="1"
style="width: 55px; padding-top: 18px;"><a moz-do-not-send="true"
rel="nofollow" shape="rect" target="_blank"
href="http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient"><img
moz-do-not-send="true"
src="https://ipmcdn.avast.com/images/icons/icon-envelope-tick-green-avg-v1.png"
alt="" style="width: 46px; min-height: 29px;" width="46" height="29"></a></td>
<td colspan="1" rowspan="1"
style="width: 470px; padding-top: 17px; color: rgb(65, 66, 78); font-size: 13px; font-family: Arial,Helvetica,sans-serif; line-height: 18px;">Sem
vírus.
<a moz-do-not-send="true" rel="nofollow" shape="rect"
target="_blank"
href="http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient"
style="color: rgb(68, 83, 234);">www.avg.com</a> </td>
</tr>
</tbody>
</table>
<a moz-do-not-send="true" rel="nofollow" shape="rect"
href="https://mail.yahoo.com/?.intl=in&.lang=en-IN&.partner=none&.src=fp&soc_src=mail&soc_trk=ma#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2">
</a></div>
<fieldset class="yiv2700379370mimeAttachmentHeader"></fieldset>
_______________________________________________
Molpro-user mailing list
<a moz-do-not-send="true" rel="nofollow" shape="rect"
class="yiv2700379370moz-txt-link-abbreviated"
ymailto="mailto:Molpro-user@molpro.net" target="_blank"
href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>
<a moz-do-not-send="true" rel="nofollow" shape="rect"
class="yiv2700379370moz-txt-link-freetext" target="_blank"
href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a>
</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 moz-do-not-send="true" 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>
</div>
</div>
<br>
<br>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
João Brandão
Dep. de Química e Farmácia
Universidade do Algarve
8005-139 Faro, Portugal
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:jbrandao@ualg.pt">jbrandao@ualg.pt</a></pre>
</body>
</html>