<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_1419955666725_3362" dir="ltr"><span>Dear Peter, </span></div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr"><span id="yui_3_16_0_1_1419955666725_3747">The well-defined problem is that the transition structure </span></div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr"><span id="yui_3_16_0_1_1419955666725_6518">on an enthalpy surface </span>lacks vibrational energy. </div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr"></div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr" class="" style="">The usual calculated PES is thus physically an unrealistic surface, therefore </div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr" class="" style="">the whole PES (namely each point) should be vibrationally</div><div></div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr">corrected, not only for minimum points but for all.</div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr"><br></div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr">I guess i have to calculate for every single point on a full optimized PES,</div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr">ZPEs and add it to electronic energies afterwards to accomplish the physically realistic one.</div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr"><br></div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr">Bests</div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr">Martin </div><div id="yui_3_16_0_1_1419955666725_3362" dir="ltr"><br></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"> Peter Reinhardt <Peter.Reinhardt@upmc.fr> schrieb am 10:31 Dienstag, 30.Dezember 2014:<br> </font> </div> <br><br> <div class="y_msg_container">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 problem.<br clear="none"><br clear="none">Yours,<br clear="none"> Peter<br clear="none"><div class="yqt6121155964" id="yqtfd10606"><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_______________________________________________</div><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 v v v v v<br clear="none"> > Dr. Peter Reinhardt | Maître de Conférences <<br clear="none"> > Lab. Chimie Théorique | (HDR) <<br clear="none"> > Université P et M Curie | tour 12-13, 4e étage <<br clear="none"> > 4 place Jussieu, case 137 | Tél.: +33(0)1 44 27 9657 <<br clear="none"> > F -- 75252 Paris, France | Fax.: 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"> > Web: <a shape="rect" href="http://www.lct.jussieu.fr/pagesperso/reinh" target="_blank">http://www.lct.jussieu.fr/pagesperso/reinh </a><div class="yqt6121155964" id="yqtfd72140"> <<br clear="none"> ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^<br clear="none"><br clear="none"></div><br><br></div> </div> </div> </div> </div></body></html>