[molpro-user] Many-body expansion module in molpro 2012.1 / input file format

Richard Hatz richard.hatz at helsinki.fi
Tue Jun 18 17:17:16 BST 2013

Dear Molpro users,

I have a question concerning the many-body expansion module in molpro  
2012.1. I want to use the module to do some test calculations with  
metallic clusters, but the module is having troubles in dividing the  
system into monomers. For example, I'd like to calculate the energy of  
a cluster of 10 metal atoms composed of 5 metal atom dimers. On  
section 59.3 of the manual (on page 426) it is written that a file  
called "MONFILE" can be provided to specify the connectivity of the  
system which overrides the automatic connectivity subroutine, but no  
examples or further information is provided. Could anybody tell me how  
to use this option, as I have no idea about what the format of the  
file should be?

Best regards
Richard Hatz
University of Helsinki
Richard Hatz
richard.hatz at helsinki.fi
Laboratoy of Physical Chemistry
University of Helsinki

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