<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 Molpro experts:<div class=""><br class=""></div><div class="">I am looking for a way to add a few point charges so that the generated electric field will affect the electronic density. </div><div class=""><br class=""></div><div class="">I tried the keyword LATTICE (<a href="https://www.molpro.net/info/2015.1/doc/manual/node108.html" class="">https://www.molpro.net/info/2015.1/doc/manual/node108.html</a>), but it does not seem to polarize the electronic density at all; the molecular orbitals are the same and only the total energy is different. I looks like LATTICE does not affect the SCF procedure at all. </div><div class=""><br class=""></div><div class=""><div class="">I looked also at the keyword FIELD (<a href="https://www.molpro.net/info/2015.1/doc/manual/node524.html" class="">https://www.molpro.net/info/2015.1/doc/manual/node524.html</a>). It seems to be fairly flexible, but is it possible to add electric field from point charges (not dipoles, quadrupoles, etc) placed at fixed positions?</div></div><div class=""><br class=""></div><div class=""><div class="">Is there any way to add an array of point charges to polarize the electronic density? Basically, is there something equivalent to the “Xfield” keyword in Molcas?</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Thank you in advance!</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Mariusz Radon</div><div class=""><br class=""></div><div class=""><div class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">-- <br class="">Mariusz Radon, Ph.D.<br class="">Jagiellonian University</div><div class="">Faculty of Chemistry</div><div class="">ul. Gronostajowa 2</div><div class="">30-387 Krakow, Poland<br class=""><br class="">phone: 48-12-686-24-89</div><div class=""><div class="">e-mail: <a href="mailto:mradon@chemia.uj.edu.pl" class="">mariusz.radon@uj.edu.pl</a></div><div class="">or <a href="mailto:mradon@chemia.uj.edu.pl" class="">mradon@chemia.uj.edu.pl</a> </div><div class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">web: <a href="http://www.chemia.uj.edu.pl/~mradon" class="">http://www.chemia.uj.edu.pl/~mradon</a></div><div class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></body></html>