[molpro-user] localized orbitals

[Falcetta, Michael F.]

Can anyone tell me the meaning of the syntax for the sort option in the
localized orbital section.  The syntax is:

 

SORT,[THRCHCHG=charge][THREIG=eps],GROUP=igrp],[REVERT],centrelist 

My particular question regards the centrelist.  If I have my atoms in
the geom. Section entered as Cartesian coordinates, then is the
centrelist a series of integers, separated by commas??  I've tried a
couple of different ways, but I do not seem to have found the right
syntax.

 

I also want to generate localized unfilled orbitals (which I CAN do in
the localized mp2 section, but I'd like to do in the locali block)

 

If anyone can offer suggestions or snippets of inputs that work on these
I would greatly appreciate it

 

Thanks in advance

 

Mike Falcetta, PhD

Associate Professor, Chemistry

Grove City College

Grove City PA, 16127

724.458.3820

 

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