<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_1510593524265_25295"></div><div id="yui_3_16_0_ym19_1_1510593524265_25338" dir="ltr"><span id="yui_3_16_0_ym19_1_1510593524265_25339">Dear Prof. Dr. Werner,</span></div><div id="yui_3_16_0_ym19_1_1510593524265_25340" dir="ltr"><br id="yui_3_16_0_ym19_1_1510593524265_25341"><span id="yui_3_16_0_ym19_1_1510593524265_25342"></span></div><div id="yui_3_16_0_ym19_1_1510593524265_25343" dir="ltr"><span id="yui_3_16_0_ym19_1_1510593524265_25344">Many
thanks for your email. Please let me know which coordinates of the two sets are
accurate, as the coordinates of atoms are always with respect to the
center-of-mass of the molecule. <br></span></div><div id="yui_3_16_0_ym19_1_1510593524265_25615" dir="ltr"><span id="yui_3_16_0_ym19_1_1510593524265_25344"><br></span></div><div id="yui_3_16_0_ym19_1_1510593524265_25616" dir="ltr"><span id="yui_3_16_0_ym19_1_1510593524265_25344">To my understanding, the molecule is
not shifted as such. Since the coordinates of some atoms are changed differently, it
is something different from the shift of molecule. Please let me know
which command in my input file has made this shift. <br></span></div><div id="yui_3_16_0_ym19_1_1510593524265_25645" dir="ltr"><span id="yui_3_16_0_ym19_1_1510593524265_25344"><br></span></div><div id="yui_3_16_0_ym19_1_1510593524265_25646" dir="ltr"><span id="yui_3_16_0_ym19_1_1510593524265_25344">In fact, we want to
use the MOLPRO for calculation of interaction potential between the
molecule and the interacting particle, say He atom, by putting it at
various positions. With the change of coordinates of atoms in the molecule, the interaction potential would obviously change. </span></div><div id="yui_3_16_0_ym19_1_1510593524265_25473" dir="ltr"><br><span id="yui_3_16_0_ym19_1_1510593524265_25344"></span></div><div id="yui_3_16_0_ym19_1_1510593524265_25474" dir="ltr"><span id="yui_3_16_0_ym19_1_1510593524265_25344">Looking forward for your valuable response.</span> <br></div><div id="yui_3_16_0_ym19_1_1510593524265_25349" class="signature"><div id="yui_3_16_0_ym19_1_1510593524265_25348"><div id="yui_3_16_0_ym19_1_1510593524265_25375"><font id="yui_3_16_0_ym19_1_1510593524265_25711" color="#000000" face="comic sans ms" size="3"><br><span id="yui_3_16_0_ym19_1_1510593524265_25710" style="font-weight:bold;">With regards,</span></font></div><div id="yui_3_16_0_ym19_1_1510593524265_25374"><span style="font-weight:bold;"> </span></div><div id="yui_3_16_0_ym19_1_1510593524265_25347"><font id="yui_3_16_0_ym19_1_1510593524265_25545" 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 2:34 AM, Hans-Joachim Werner <werner@theochem.uni-stuttgart.de> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">The internal coordinates and also the harmonic frequencies are the same (within the optimization accuracy). <br clear="none">Only in one case the molecule is shifted along the z-axis, which of course has no effect on the results. <br clear="none">Best regards<br clear="none">Joachim Werner<br clear="none">---<br clear="none">Prof. Dr. Hans-Joachim Werner<br clear="none">Institut für Theoretische Chemie<br clear="none">Universität Stuttgart<br clear="none">Pfaffenwaldring 55<br clear="none">70569 Stuttgart, Germany<br clear="none">e-mail: <a shape="rect" ymailto="mailto:werner@theochem.uni-stuttgart.de" href="mailto:werner@theochem.uni-stuttgart.de">werner@theochem.uni-stuttgart.de</a><br clear="none"><br clear="none"><br clear="none"><br clear="none"><div class="yqt7086719309" id="yqtfd17742"><br clear="none">> Am 10.11.2017 um 07:50 schrieb Prof. Suresh Chandra <<a shape="rect" ymailto="mailto:suresh492000@yahoo.co.in" href="mailto:suresh492000@yahoo.co.in">suresh492000@yahoo.co.in</a>>:<br clear="none">> <br clear="none">> Dear Friends,<br clear="none">> <br clear="none">> We have optimized H2CS on 21 September 2017 and on 1 April 2014 with the help of<br clear="none">> MOLPRO using the same basis-set and the same method, but we got two different results, <br clear="none">> attached herewith (where lines are deleted in the text; one can ask for complete output). For example, <br clear="none">> in the output file h2cs_opt-fixed.out, the optimized coordinates are:<br clear="none">> <br clear="none">> Atomic Coordinates<br clear="none">> <br clear="none">> Nr Atom Charge X Y Z<br clear="none">> <br clear="none">> 1 H1 1.00 0.000000000 1.765967499 -2.745177896<br clear="none">> 2 H2 1.00 0.000000000 -1.765967499 -2.745177896<br clear="none">> 3 C 6.00 0.000000000 0.000000000 -1.634732411<br clear="none">> 4 S 16.00 0.000000000 0.000000000 1.455909829<br clear="none">> <br clear="none">> On the other side, the optimized coordinates in the output file H2CS_opt2.out are:<br clear="none">> <br clear="none">> Atomic Coordinates<br clear="none">> <br clear="none">> Nr Atom Charge X Y Z<br clear="none">> <br clear="none">> 1 H1 1.00 0.000000000 1.765973450 -3.050725593<br clear="none">> 2 H2 1.00 0.000000000 -1.765973450 -3.050725593<br clear="none">> 3 C 6.00 0.000000000 0.000000000 -1.940275913<br clear="none">> 4 S 16.00 0.000000000 0.000000000 1.150376265<br clear="none">> <br clear="none">> There is large difference. Could you please suggest me some reason for the<br clear="none">> difference between the two outputs.<br clear="none">> <br clear="none">> With regards,<br clear="none">> <br clear="none">> 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 shape="rect" ymailto="mailto:schandra2@amity.edu" href="mailto:schandra2@amity.edu">schandra2@amity.edu</a>;<br clear="none">> <a shape="rect" ymailto="mailto:suresh492000@yhoo.co.in" href="mailto:suresh492000@yhoo.co.in">suresh492000@yhoo.co.in</a><br clear="none">> <br clear="none">> Mob. +91-9818005663, 8368908608<br clear="none">> =========================================<br clear="none">> Alexander von Humboldt Fellow (Germany),<br clear="none">> Former Director, School of Physical Sciences,<br clear="none">> S.R.T.M. University, Nanded (Maharashtra)</div><br clear="none">> <h2cs_opt-fixed_modified.out><H2CS_opt2_modified.out>_______________________________________________<br clear="none">> Molpro-user mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br clear="none">> <a shape="rect" href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><div class="yqt7086719309" id="yqtfd89786"><br clear="none"></div></div><br><br></div> </div> </div> </div></div></body></html>