<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></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="">I agree with the numerous comments of our colleagues.</div><div class="">I would suggest you to adopt Z-matrix coordinates as an alternative to the cartesian coordinates which give you problems. This is a simple way for defining the polar coordinates of an atom with respect to the center of mass of a molecular monomer.</div><div class="">That’s what we did recently for calculating the interaction potential energy surface of the H2O-Ar complex (see JCP 147, 014302 (2017)), which is a very similar system.</div><div class="">Here is the script we used:</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">r1=</span>1.8096</div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">r2=1.8096</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">alpha=104.51 degree</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">alphademi=0.5*alpha degree</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">mh=1.00782503207</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">mo=15.99491461956</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">mh2o=mo+2*mh</span></div><div style="margin: 0px; line-height: normal; min-height: 16px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">x1=r1*cos(alphademi)</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">y1=r1*sin(alphademi)</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">x2=r2*cos(alphademi)</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">y2=r2*sin(alphademi)</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">xg=mh*(x1+x2)/mh2o</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">yg=mh*(y1-y2)/mh2o</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">rg=sqrt(xg**2+yg**2)</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">beta=acos(xg/rg)</span></div><div style="margin: 0px; line-height: normal; min-height: 16px;" class=""><br class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">R=4.0</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">theta=60.0 DEGREE</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">phi=112.5 DEGREE</span></div><div style="margin: 0px; line-height: normal; min-height: 16px;" class=""><br class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">geometry={</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">O</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">q1 O 3.0</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">H1 O r1 q1 alphademi</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">H2 O r2 q1 -alphademi H1 0.0</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">q2 O rg q1 -beta H1 0.0</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">q3 q2 3.0 q1 phi h1 0.0</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">q4 q2 3.0 q3 90.0 h1 0.0</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">q5 q2 3.0 q3 90.0 q4 90.0</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ar q2 R q5 theta q4 90.0</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal;" class="">Do loops can be implemented for varying R, theta, and phi, and also the internal variables of the monomer if you want.</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">Best regards</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class=""><span style="orphans: 2; widows: 2;" class="">_____________________________________</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="orphans: 2; widows: 2;" class="">Prof. Jacky Liévin</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Service de Chimie Quantique et Photophysique</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Université Libre de Bruxelles, CPi 160/09</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">50 av F.D. Roosevelt</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">B-1050 Bruxelles</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Belgium</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">_____________________________________</span></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">Le 24 nov. 2017 à 08:02, Prof. Suresh Chandra <<a href="mailto:suresh492000@yahoo.co.in" class="">suresh492000@yahoo.co.in</a>> a écrit :</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_1511365095146_429341" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431274" dir="ltr" class=""><span id="yui_3_16_0_ym19_1_1511365095146_431275" class="">Dear Prof. Dr. Werner,</span></div><div id="yui_3_16_0_ym19_1_1511365095146_431276" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431277" clear="none" class=""><span id="yui_3_16_0_ym19_1_1511365095146_431278" class=""></span></div><div id="yui_3_16_0_ym19_1_1511365095146_431279" dir="ltr" class=""><span id="yui_3_16_0_ym19_1_1511365095146_431280" class="">Many
thanks for your email. We highly appreciate that you are keeping
dialogue open. The owners of MOLPRO are supposed to address the
problems. <br id="yui_3_16_0_ym19_1_1511365095146_431281" clear="none" class=""></span></div><div id="yui_3_16_0_ym19_1_1511365095146_431282" dir="ltr" class=""><span id="yui_3_16_0_ym19_1_1511365095146_431283" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431284" clear="none" class=""></span></div><div id="yui_3_16_0_ym19_1_1511365095146_431285" dir="ltr" class=""><span id="yui_3_16_0_ym19_1_1511365095146_431286" class="">However,
nothing new has emerged from your email, because of the following. We
have sent you two set of coordinates of atoms of H2CS, here called OS1
and OS2, respectively.</span></div><div id="yui_3_16_0_ym19_1_1511365095146_431287" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431288" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431289" dir="ltr" class="">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br id="yui_3_16_0_ym19_1_1511365095146_431290" clear="none" class=""><span id="yui_3_16_0_ym19_1_1511365095146_431291" class=""></span></div><div id="yui_3_16_0_ym19_1_1511365095146_431292" dir="ltr" class=""><span id="yui_3_16_0_ym19_1_1511365095146_431293" class="">OS1 </span></div><div id="yui_3_16_0_ym19_1_1511365095146_431294" class=""> H1 0.000000000 1.765973450 -3.050725593<br id="yui_3_16_0_ym19_1_1511365095146_431295" clear="none" class=""> H2 0.000000000 -1.765973450 -3.050725593<br id="yui_3_16_0_ym19_1_1511365095146_431296" clear="none" class=""> C 0.000000000 0.000000000 -1.940275913<br id="yui_3_16_0_ym19_1_1511365095146_431297" clear="none" class=""><div id="yui_3_16_0_ym19_1_1511365095146_431298" dir="ltr" class=""> S 0.000000000 0.000000000 1.150376265</div><div id="yui_3_16_0_ym19_1_1511365095146_431299" dir="ltr" class="">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div><div id="yui_3_16_0_ym19_1_1511365095146_431300" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431301" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431302" dir="ltr" class="">OS2</div><div id="yui_3_16_0_ym19_1_1511365095146_431303" dir="ltr" class=""> H1 0.000000000 1.765967499 -2.745177896<br id="yui_3_16_0_ym19_1_1511365095146_431304" clear="none" class=""> H2 0.000000000 -1.765967499 -2.745177896<br id="yui_3_16_0_ym19_1_1511365095146_431305" clear="none" class=""> C 0.000000000 0.000000000 -1.634732411<br id="yui_3_16_0_ym19_1_1511365095146_431306" clear="none" class=""> S 0.000000000 0.000000000 1.455909829</div><div id="yui_3_16_0_ym19_1_1511365095146_431307" dir="ltr" class="">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div><div id="yui_3_16_0_ym19_1_1511365095146_431308" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431309" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431310" dir="ltr" class="">in your calculations, you have introduced third set, here called YS, as the following</div><div id="yui_3_16_0_ym19_1_1511365095146_431311" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431312" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431313" dir="ltr" class="">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br id="yui_3_16_0_ym19_1_1511365095146_431314" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431315" dir="ltr" class="">YS<br id="yui_3_16_0_ym19_1_1511365095146_431316" clear="none" class=""></div></div><font id="yui_3_16_0_ym19_1_1511365095146_431317" face="comic sans ms" size="3" class=""> H1 0.000000000 1.765973450 -3.211867166<br id="yui_3_16_0_ym19_1_1511365095146_431318" clear="none" class=""></font><div id="yui_3_16_0_ym19_1_1511365095146_431319" dir="ltr" class=""><font id="yui_3_16_0_ym19_1_1511365095146_431320" face="comic sans ms" size="3" class=""> H2 0.000000000 -1.765973450 -</font><font id="yui_3_16_0_ym19_1_1511365095146_431321" face="comic sans ms" size="3" class=""><font id="yui_3_16_0_ym19_1_1511365095146_431322" face="comic sans ms" size="3" class=""><font id="yui_3_16_0_ym19_1_1511365095146_431323" face="comic sans ms" size="3" class="">3.211867166</font></font></font></div><font id="yui_3_16_0_ym19_1_1511365095146_431324" face="comic sans ms" size="3" class=""> C 0.000000000 0.000000000 -2.101417486<br id="yui_3_16_0_ym19_1_1511365095146_431325" clear="none" class=""></font><div id="yui_3_16_0_ym19_1_1511365095146_431326" dir="ltr" class=""> S 0.000000000 0.000000000 0.989234692</div><div id="yui_3_16_0_ym19_1_1511365095146_431327" dir="ltr" class="">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div><div id="yui_3_16_0_ym19_1_1511365095146_431328" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431329" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431330" dir="ltr" class="">Shifting of coordinates along z-axis has been main concerned in our discussion. So, from above, we have</div><div id="yui_3_16_0_ym19_1_1511365095146_431331" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431332" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431333" dir="ltr" class="">z(OS1) + 0.30554 = z(OS2) <br id="yui_3_16_0_ym19_1_1511365095146_431334" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431335" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431336" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431337" dir="ltr" class="">z(YS) +0.16114 = z(OS1) <br id="yui_3_16_0_ym19_1_1511365095146_431338" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431339" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431340" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431341" dir="ltr" class="">z(YS) + 0.46668 = z(OS2)</div><div id="yui_3_16_0_ym19_1_1511365095146_431342" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431343" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431344" dir="ltr" class="">Here,
0.46668 = 0.30554 + 0.16114. First, we could not understand how the
figure 0.16114 has appeared. Now, you have done two calculations for
the following combinations:</div><div id="yui_3_16_0_ym19_1_1511365095146_431345" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431346" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431347" dir="ltr" class="">(1). H2CS (YS) + He (x, y, z)<br id="yui_3_16_0_ym19_1_1511365095146_431348" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431349" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431350" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431351" dir="ltr" class="">(2). H2CS(OS2) + He (x, y, z+0.46668)</div><div id="yui_3_16_0_ym19_1_1511365095146_431352" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431353" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431354" dir="ltr" class="">The
results of these two calculations have to be equal, as in (2) both H2CS
and He are shifted by the same amount 0.46668 as compared to (1). It
obviously does not show any progress for solving our problem, which we
consider not to be trivial.<br id="yui_3_16_0_ym19_1_1511365095146_431355" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431356" dir="ltr" class=""><br id="yui_3_16_0_ym19_1_1511365095146_431357" clear="none" class=""></div><div id="yui_3_16_0_ym19_1_1511365095146_431358" dir="ltr" class=""><div dir="ltr" class="">Submitted for your and others kind consideration.</div></div><div id="yui_3_16_0_ym19_1_1511365095146_429342" class=""> </div><div id="yui_3_16_0_ym19_1_1511365095146_431375" class="signature"><div id="yui_3_16_0_ym19_1_1511365095146_431374" class=""><div id="yui_3_16_0_ym19_1_1511365095146_431373" class=""><font face="comic sans ms" size="3" class=""><br class=""><span style="font-weight:bold;" class="">With regards,</span></font></div><div id="yui_3_16_0_ym19_1_1511365095146_431376" class=""><span style="font-weight:bold;" class=""> </span></div><div id="yui_3_16_0_ym19_1_1511365095146_431378" class=""><font 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@yahoo.co.in" class="">suresh492000@yahoo.co.in</a><br class=""><br class="">Mob. +91-9818005663, 8368908608<br class=""></font></div>=========================================</div><span 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>_______________________________________________<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>