<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_1510585008150_67850">Dear Dr. Gromov,</div><div id="yui_3_16_0_ym19_1_1510585008150_67882"><br></div><div id="yui_3_16_0_ym19_1_1510585008150_67869" dir="ltr">It is not the case. I may be checked from the files attached earlier. To under the reason, I would like to seek your cooperation. <br></div><div id="yui_3_16_0_ym19_1_1510585008150_67784"> </div><div id="yui_3_16_0_ym19_1_1510585008150_67755" class="signature"><div id="yui_3_16_0_ym19_1_1510585008150_67754"><div id="yui_3_16_0_ym19_1_1510585008150_67753"><font id="yui_3_16_0_ym19_1_1510585008150_67847" color="#000000" face="comic sans ms" size="3"><br><span id="yui_3_16_0_ym19_1_1510585008150_67846" style="font-weight:bold;">With regards,</span></font></div><div id="yui_3_16_0_ym19_1_1510585008150_67848"><span style="font-weight:bold;"> </span></div><div id="yui_3_16_0_ym19_1_1510585008150_67866"><font id="yui_3_16_0_ym19_1_1510585008150_67867" 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 id="yui_3_16_0_ym19_1_1510585008150_67868" 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 3:36 AM, Evgeniy Gromov <evgeniy.gromov@pci.uni-heidelberg.de> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv9526720756"><div>
<div>Hi,</div>
These could be optimized geometries for two different electronic<br clear="none">
states. You should check the electronic configuration at these<br clear="none">
geometries.<br clear="none">
<br clear="none">
Evgeniy<br clear="none">
<br clear="none">
<div class="yiv9526720756yqt0405086724" id="yiv9526720756yqt41570"><div class="yiv9526720756moz-cite-prefix">On 11/10/2017 07:50 AM, Prof. Suresh
Chandra wrote:<br clear="none">
</div>
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;">
<div dir="ltr" id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132812"><span id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132813">Dear Friends,<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132814" clear="none">
<br id="yiv9526720756yui_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="yiv9526720756yui_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="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132817" clear="none">
</span></div>
<div id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_133112"><span id="yiv9526720756yui_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="yiv9526720756yui_3_16_0_ym19_1_1510241240540_133179"><span id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132818">in the output
file h2cs_opt-fixed.out, the optimized coordinates are:</span></div>
<span id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132818"><br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132820" clear="none">
Atomic Coordinates<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132821" clear="none">
<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132822" clear="none">
Nr Atom Charge X Y Z<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132823" clear="none">
<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132824" clear="none">
1 H1 1.00 0.000000000 1.765967499 -2.745177896<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132825" clear="none">
2 H2 1.00 0.000000000 -1.765967499 -2.745177896<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132826" clear="none">
3 C 6.00 0.000000000 0.000000000
-1.634732411<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132827" clear="none">
4 S 16.00 0.000000000 0.000000000 1.455909829<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132828" clear="none">
<br id="yiv9526720756yui_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="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132830" clear="none">
<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132831" clear="none">
Atomic Coordinates<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132832" clear="none">
<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132833" clear="none">
Nr Atom Charge X Y Z<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132834" clear="none">
<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132835" clear="none">
1 H1 1.00 0.000000000 1.765973450 -3.050725593<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132836" clear="none">
2 H2 1.00 0.000000000 -1.765973450 -3.050725593<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132837" clear="none">
3 C 6.00 0.000000000 0.000000000
-1.940275913<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132838" clear="none">
4 S 16.00 0.000000000 0.000000000 1.150376265<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132839" clear="none">
<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132840" clear="none">
There is large difference. Could you please suggest me some
reason for the<br id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132841" clear="none">
</span>
<div id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_133124"><span id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132818">difference
between the two outputs.</span></div>
<div id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_133123"><span id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132818"><br clear="none">
</span></div>
<div id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132744"> <font id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132774" color="#000000" face="comic sans ms" size="3"><span id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132773" style="font-weight:bold;">With regards,</span></font></div>
<div class="yiv9526720756signature" id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132746">
<div id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132745">
<div id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132772"><span style="font-weight:bold;"> </span></div>
<div id="yiv9526720756yui_3_16_0_ym19_1_1510241240540_132771"><font id="yiv9526720756yui_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="yiv9526720756moz-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="yiv9526720756moz-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="yiv9526720756yui_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>
<br clear="none">
<fieldset class="yiv9526720756mimeAttachmentHeader"></fieldset>
<br clear="none">
<pre>_______________________________________________
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</blockquote></div>
<br clear="none">
<pre class="yiv9526720756moz-signature">--
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany
Telefon: +49/(0)6221/545213
Fax: +49/(0)6221/545221
E-mail: <a rel="nofollow" shape="rect" class="yiv9526720756moz-txt-link-abbreviated" ymailto="mailto:evgeniy.gromov@pci.uni-heidelberg.de" target="_blank" href="mailto:evgeniy.gromov@pci.uni-heidelberg.de">evgeniy.gromov@pci.uni-heidelberg.de</a></pre>
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