Subject: CCL: Molecular orbital coefficients

From: "Matthias Drexler" <CluelessPlanewalker~at~gmx.net>
Date: Tue, 18 May 2004 15:08:25 +0200

Hi,

We performed some calculations of transition metal complexes with Jaguar  
5.5, especially regarding the molecular orbitals. So far we have obtained  
3D plots, delivering the expected results. In addition, to compare  
details, we'd like to take a look at the molecular orbital coefficients.  
In the Jaguar output (and as far as we know the Gaussian98 output) only  
the coefficients for the basis functions are printed out. These basis  
functions are not orthonormal, so there is overlap between the basis  
functions, and this  prevents the MO coefficients from being useful as  
indicators of electronic populations.

Does someone know Gaussian settings (e.g. Mullikan population analysis?)  
or a program that can give us information about the contribution of each  
atom to each MO? We are looking for a table of results like

molecular orbital			C1		C2		etc.
	1				20%		35%		...
	2				 2%		80%		...

for occupied and unoccupied (at least LUMO) molecular orbitals.

Regards,
Matthias Drexler