<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Prof. Chandra<div class=""><br class=""></div><div class="">Looks like both calculations converge to the same minimum, the optimized CCSD(T) energy is the same in both outputs. Structures are the same, please view the xyz coordinates in some molecule views such as Avogadro or Molden. The opt2 output presents the optimized coordinates that are all shifted along the z-axis by the same amount in comparison to the first output. Simply the origins of cartesian axes differ between both outputs (orient,noorient, or something). Non-zero frequencies seem to be very similar in both cases.</div><div class=""><br class=""></div><div class="">Best regards</div><div class="">Jacek Klos</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div class="">
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<br class=""><div><blockquote type="cite" class=""><div class="">On Nov 10, 2017, at 1:50 AM, Prof. Suresh Chandra <<a href="mailto:suresh492000@yahoo.co.in" class="">suresh492000@yahoo.co.in</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="background-color: rgb(255, 255, 255); font-family: 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class=""><div id="yui_3_16_0_ym19_1_1510241240540_132734" class=""></div><div id="yui_3_16_0_ym19_1_1510241240540_132812" dir="ltr" class=""><span id="yui_3_16_0_ym19_1_1510241240540_132813" class="">Dear Friends,<br id="yui_3_16_0_ym19_1_1510241240540_132814" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132815" class="">We have optimized H2CS on 21 September 2017 and on 1 April 2014 with the help of<br id="yui_3_16_0_ym19_1_1510241240540_132816" class="">MOLPRO using the same basis-set and the same method, but we got two different results, <br id="yui_3_16_0_ym19_1_1510241240540_132817" class=""></span></div><div id="yui_3_16_0_ym19_1_1510241240540_133112" class=""><span id="yui_3_16_0_ym19_1_1510241240540_132818" class="">attached herewith (where lines are deleted in the text; one can ask for complete output). For example, <br class=""></span></div><div id="yui_3_16_0_ym19_1_1510241240540_133179" class=""><span id="yui_3_16_0_ym19_1_1510241240540_132818" class="">in the output file h2cs_opt-fixed.out, the optimized coordinates are:</span></div><span id="yui_3_16_0_ym19_1_1510241240540_132818" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132820" class="">Atomic Coordinates<br id="yui_3_16_0_ym19_1_1510241240540_132821" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132822" class=""> Nr Atom Charge X Y Z<br id="yui_3_16_0_ym19_1_1510241240540_132823" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132824" class=""> 1 H1 1.00 0.000000000 1.765967499 -2.745177896<br id="yui_3_16_0_ym19_1_1510241240540_132825" class=""> 2 H2 1.00 0.000000000 -1.765967499 -2.745177896<br id="yui_3_16_0_ym19_1_1510241240540_132826" class=""> 3 C 6.00 0.000000000 0.000000000 -1.634732411<br id="yui_3_16_0_ym19_1_1510241240540_132827" class=""> 4 S 16.00 0.000000000 0.000000000 1.455909829<br id="yui_3_16_0_ym19_1_1510241240540_132828" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132829" class="">On the other side, the optimized coordinates in the output file H2CS_opt2.out are:<br id="yui_3_16_0_ym19_1_1510241240540_132830" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132831" class="">Atomic Coordinates<br id="yui_3_16_0_ym19_1_1510241240540_132832" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132833" class=""> Nr Atom Charge X Y Z<br id="yui_3_16_0_ym19_1_1510241240540_132834" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132835" class=""> 1 H1 1.00 0.000000000 1.765973450 -3.050725593<br id="yui_3_16_0_ym19_1_1510241240540_132836" class=""> 2 H2 1.00 0.000000000 -1.765973450 -3.050725593<br id="yui_3_16_0_ym19_1_1510241240540_132837" class=""> 3 C 6.00 0.000000000 0.000000000 -1.940275913<br id="yui_3_16_0_ym19_1_1510241240540_132838" class=""> 4 S 16.00 0.000000000 0.000000000 1.150376265<br id="yui_3_16_0_ym19_1_1510241240540_132839" class=""><br id="yui_3_16_0_ym19_1_1510241240540_132840" class="">There is large difference. Could you please suggest me some reason for the<br id="yui_3_16_0_ym19_1_1510241240540_132841" class=""></span><div id="yui_3_16_0_ym19_1_1510241240540_133124" class=""><span id="yui_3_16_0_ym19_1_1510241240540_132818" class="">difference between the two outputs.</span></div><div id="yui_3_16_0_ym19_1_1510241240540_133123" class=""><span id="yui_3_16_0_ym19_1_1510241240540_132818" class=""><br class=""></span></div><div id="yui_3_16_0_ym19_1_1510241240540_132744" class=""> <font id="yui_3_16_0_ym19_1_1510241240540_132774" face="comic sans ms" size="3" class=""><span id="yui_3_16_0_ym19_1_1510241240540_132773" style="font-weight:bold;" class="">With regards,</span></font></div><div id="yui_3_16_0_ym19_1_1510241240540_132746" class="signature"><div id="yui_3_16_0_ym19_1_1510241240540_132745" class=""><div id="yui_3_16_0_ym19_1_1510241240540_132772" class=""><span style="font-weight:bold;" class=""> </span></div><div id="yui_3_16_0_ym19_1_1510241240540_132771" class=""><font id="yui_3_16_0_ym19_1_1510241240540_132770" style="font-weight:bold;" face="comic sans ms" size="3" class="">Prof. Suresh Chandra,<br class=""><br class="">Deputy Director & Professor,<br class="">Amity Centre for Astronomy & Astrophysics,<br class="">Amity Institute of Applied Sciences,<br class="">Amity University, Sector-125, <br class="">NOIDA 201313, U.P., India<br class=""><br class="">Email: <a href="mailto:schandra2@amity.edu" class="">schandra2@amity.edu</a>;<br class=""> <a href="mailto:suresh492000@yhoo.co.in" class="">suresh492000@yhoo.co.in</a><br class=""><br class="">Mob. +91-9818005663, 8368908608<br class=""></font></div>=========================================</div><span id="yui_3_16_0_ym19_1_1510241240540_133087" style="background-color:rgb(255, 255, 255);font-weight:bold;" class="">Alexander von Humboldt Fellow (Germany),<br class="">Former Director, School of Physical Sciences,<br class="">S.R.T.M. University, Nanded (Maharashtra)</span></div></div></div><span id="cid:cff3086f-7142-0ff3-4e95-b35bd248d400@yahoo.com"><h2cs_opt-fixed_modified.out></span><span id="cid:54310f57-105f-cae8-ad55-d56fe4d22fcd@yahoo.com"><H2CS_opt2_modified.out></span>_______________________________________________<br class="">Molpro-user mailing list<br class=""><a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class="">http://www.molpro.net/mailman/listinfo/molpro-user</div></blockquote></div><br class=""></div></body></html>