[molpro-user] localized orbitals

Falcetta, Michael F. MFFalcetta at gcc.edu
Fri Oct 19 20:12:52 BST 2007

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



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


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



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