From owner-chemistry@ccl.net Thu Jan 12 12:52:00 2012
From: "Brad Rose brose a live.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: How to calculate ionization potential, electron affinity
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Sent to CCL by: "Brad Rose" [brose/a\live.com]
A nice discussion of this can be found in Organic Electronics, 2011, 12, 
394-403.
I have just used the values for the HOMO for the ionization potential and 
LUMO for electron affinity when getting these values for pi-conjugated 
hydrocarbons.  These values are given in the output for a normal 
calculation.  The HOMO is the last occupied eigenvalue and the LUMO is the 
first unoccupied eigenvalue.

Hope that helps,
Brad Rose

-----Original Message----- 
> From: mohamed med m.maatallah_+_ucam.ac.ma
Sent: Wednesday, January 11, 2012 3:10 AM
To: Rose, Bradley 
Subject: CCL:G: How to calculate ionization potential, electron affinity


Sent to CCL by: "mohamed  med" [m.maatallah(~)ucam.ac.ma]
dear collegues I am wondering How to calculate ionization potential, 
electron affinity and electro negativity values from Gaussian output files 
and suggest me the desired key word in order to calculate these values from 
output file.

Thanks in advancehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt