Subject: MO Coefficients

From: "C.M.Windsor" <[email-masked]>
Date: Tue, 19 Mar 1996 12:36:04 gmt

I have calculated the MO coefficients for formaldimine using 
Gaussian's POP=full command.  I now want to calculate the HOMO and 
LUMO coefficients for the molecule but do not understand the format 
of the output.
-------------------------------------------------------------------
Molecular Orbital Coefficients
                     1         2         3          4  ......  8
                     O         O         O          O          O 
EIGENVALUES --
      H 1S
        2S
      N 1S  

etc....
-------------------------------------------------------------------
What I need to know is the meaning of the different O(real) orbitals 1-
8 and which one (or ones) do I use in the LCAO summation?

As an aside, are there any programs (preferably free) that can 
visualise atomic orbitals from the Gaussian output? 

Thanks in advance!
Carl
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 From Carl Mark Windsor University of Manchester Institute
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