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

Andy May MayAJ1 at cardiff.ac.uk
Wed Jun 26 14:55:07 BST 2013


MONFILE is read in lines 31-53 of src/mbe/imc_util.F90, so taking a 
glance at those lines might help to see what is required. Apologies I 
can't be more specific; I've no detailed knowledge about mbe module.

Best wishes,


On 18/06/13 17:17, Richard Hatz wrote:
> 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

More information about the Molpro-user mailing list