Re: [Jmol-users] NBO in jmol

[Jörg S. <jor...@st...>]

Dear Bob and Jan,

thanks for the quick reply, that is working now.

The only problem I have left over is, sometimes I have to change the phase of 
the orbital so that the resulting overlapped orbitals are in phase. Just 
imagine you got a pi-complex and the pi-bond interacts with a d-orbital. 
Sometimes the colours are not right and you need to change that. Is that 
possible as well? I tried to play around with color and colour range but that 
does not seem to have worked for me.

All the best from Glasgow!

Jörg 

-- 
*************************************************************
Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
Glasgow
G1 1XL

email: jor...@st...
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