[molpro-user] Can you define atoms off of the periodic table in molpro?

Seth Olsen seth.olsen at uq.edu.au
Thu Dec 8 06:10:45 GMT 2011

Hi Molpro,

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?

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?



Seth Olsen
ARC Australian Research Fellow
6-431 Physics Annexe
School of Mathematics and Physics
The University of Queensland
Brisbane QLD 4072 Australia
seth.olsen at uq.edu.au
+61 7 3365 2816
Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland

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