<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>Hi Molpro,<div><br></div><div>I want to do something a bit unusual, and I am wondering if it can be done with molpro (without reprogramming the code itself, which I don't presently have a license (or, really, the time) for). Basically, I want to be able to specify arbitrary (not necessarily integer) nuclear charges on atoms. Since molpro has a good SA-CASSCF engine - which I am already experienced with - I was wondering if there was any facility to do this. I have already checked the manual, and I can't find any indication of this capacity using e.g. user-defined basis sets, etc. Does anyone who is more knowledgable know a work-around?</div><div><br></div><div>I want to be able to optimize geometries with the user-defined atoms, so its not clear that the point-charge-field capacity can do this (e.g. by neutralizing or amplifying charge via placement of a point charge on top of an atom). However, if this is possible, then I am open to it. Has anyone tried this?</div><div><br></div><div>Cheers,</div><div><br></div><div>Seth</div><div><br></div><div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">---------------------------------------------------<br>Seth Olsen<br>ARC Australian Research Fellow<br>6-431 Physics Annexe<br>School of Mathematics and Physics<br>The University of Queensland<br>Brisbane QLD 4072 Australia<br><a href="mailto:seth.olsen@uq.edu.au">seth.olsen@uq.edu.au</a></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">+61 7 3365 2816<br>---------------------------------------------------<br>Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland</div></span></div></span></span>
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