[molpro-user] Matrop (orbital question)
ccamacho at linuxmail.org
Mon Nov 30 16:38:17 GMT 2009
When I use matrop to write the orbitals from a calculation to a file with
a command like
does anyone know in which order are those orbitals written to that file,
what is the structure of the file. I was looking at the file and it
seems like it is not arranged by orbital number, for instan ce the first
set of numbers corresponding to orbital 1 symmetry 1. If anyone can drop
me a line as of how is it done I will really appreciate it.
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