<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr"><span>Dear Kirk, </span></div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr"><br></div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr"><span id="yui_3_16_0_1_1420084256375_3344">Yes, indeed it does not make sense to compute ZPEs</span></div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr"><span id="yui_3_16_0_1_1420084256375_10325">for the whole PES but it does along IRC if one for instance </span></div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr"><span>projects </span>out the non-zero gradients.</div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr">Thanks to all contributors and wish you all a great year.</div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr">Martin</div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1420084256375_3213" dir="ltr"><span><br></span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, 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 size="2" face="Arial"> "berger@chem.helsinki.fi" <berger@chem.helsinki.fi> schrieb am 0:32 Donnerstag, 1.Januar 2015:<br> </font> </div> <br><br> <div class="y_msg_container">Hi Martin,<br clear="none">sounds interesting. What is going to happen at points containing degrees<br clear="none">of freedom of negative curvature? The "vibration" gets an unbound<br clear="none">dissipation, how would you account for the contributions of those to the<br clear="none">ZPE?<br clear="none">best<br clear="none"> Raphael<br clear="none"><br clear="none">> Dear Peter, <br clear="none">> The well-defined problem is that the transition structure on an enthalpy<br clear="none">> surface lacks vibrational energy. The usual calculated PES is thus<br clear="none">> physically an unrealistic surface, therefore the whole PES (namely each<br clear="none">> point) should be vibrationallycorrected, not only for minimum points but<br clear="none">> for all.<br clear="none">> I guess i have to calculate for every single point on a full optimized<br clear="none">> PES,ZPEs and add it to electronic energies afterwards to accomplish the<br clear="none">> physically realistic one.<br clear="none">> BestsMartin <br clear="none">><br clear="none">><br clear="none">> Peter Reinhardt <<a shape="rect" ymailto="mailto:Peter.Reinhardt@upmc.fr" href="mailto:Peter.Reinhardt@upmc.fr">Peter.Reinhardt@upmc.fr</a>> schrieb am 10:31 Dienstag,<br clear="none">> 30.Dezember 2014:<br clear="none">><br clear="none">><br clear="none">> Dear Martin,<br clear="none">> I'm not sure whether this is a well-defined problem as the zero-point<br clear="none">> energy applies to the minimum around which the PES is expanded in a<br clear="none">> quadratic form. ZPE concerns the nuclear motion, not the electronic<br clear="none">> problem.<br clear="none">><br clear="none">> Yours,<br clear="none">>  Peter<br clear="none">><br clear="none">> Martin Spenke wrote:<br clear="none">>> Dear all, <br clear="none">>> Is it with molpro possible to calculate PES with the inclusion of zero<br clear="none">>> point motion corrections to the energy points of the surface at mrci<br clear="none">>> level?If yes, what is the keyword for this ?<br clear="none">>> BestsMartin_______________________________________________<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><br clear="none">><br clear="none">><br clear="none">> --<br clear="none">>    v v v v v v v v v v v v v v v v <br clear="none">> v v v v v<br clear="none">>   > Dr. Peter Reinhardt     | Maître de Conférences <br clear="none">>  <<br clear="none">>   > Lab. Chimie Théorique    |    (HDR)    <br clear="none">>     <<br clear="none">>   > Université P et M Curie   | tour 12-13, 4e étage  <br clear="none">>  <<br clear="none">>   > 4 place Jussieu, case 137  | Tél.: +33(0)1 44 27 9657 <<br clear="none">>   > F -- 75252 Paris, France  | Fax.:       <br clear="none">> 4117 <<br clear="none">>   >        email: <a shape="rect" ymailto="mailto:Peter.Reinhardt@upmc.fr" href="mailto:Peter.Reinhardt@upmc.fr">Peter.Reinhardt@upmc.fr</a>    <br clear="none">>    <<br clear="none">>   >   Web: <a shape="rect" href="http://www.lct.jussieu.fr/pagesperso/reinh" target="_blank">http://www.lct.jussieu.fr/pagesperso/reinh </a>   <<br clear="none">>    ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ <br clear="none">> ^ ^ ^ ^ ^<div class="yqt7925758246" id="yqtfd63234"><br clear="none">><br clear="none">><br clear="none">><br clear="none">> _______________________________________________<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><br clear="none"><br clear="none"><br clear="none"></div><br><br></div> </div> </div> </div> </div></body></html>