Subject: NBO input file

From: "Emadeddin Tajkhorshid" <[email-masked]>
Date: Wed, 8 Jan 1997 08:28:06 +0100

Dear CCLers

While using "Pop=NBO" in G94, I found a problem with a number of molecules.At
the end of output file the following message is printed:

************************************************
 Only strongly delocalized resonance structures can be found.
 The default procedure is to abort the NBO search.  Include
 the RESONANCE keyword in the $NBO keylist to override this test.
************************************************

I tried many different ways to include this keyword. However I got only the
same output every time. Could anyone send me an example input file showing how
and where one can add "$NBO keylist"

Thanx in advance

-- 
Emad
*********************************************************************
E. Tajkhorshid				
German Cancer Research Center; DKFZ  Tel: +49 6221 42 2339
Dept. Molecular Biophysics (0810)    FAX: +49 6221 42 2333
P.O.Box 101949			   Email: [email-masked]
69009 Heidelberg, FRG
***********************************************************************
* A friend may well be reckoned a masterpiece of the nature (Emerson) *
***********************************************************************

---

From: "Jose A. Dobado" <[email-masked]>
Date: Wed, 08 Jan 1997 11:37:53 +0200

Hi Emadeddin, just put 
pop=nboread 
and after the gemetry 

$NBO RESONANCE $END

I hope this can help you,
Good luck,
Jose

Emadeddin Tajkhorshid wrote:
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From: Sergei Tretiak <[email-masked]>
Date: Wed, 8 Jan 1997 14:35:12 -0500 (EST)

Dear Emad,

You should include NBO keylist in the G94 input file.
Example:

 ......
# GEOM=CHECKPOINT GUESS=CHECKPOINT HF DIRECT 6-31G* 
#p POP=NBORead   <force to read input keywords for NBO>

0 1

$NBO       <NBO input begins> 
FNBO  AONAO   <NBO keywords>  (here it will include to output some matrices) 
RESONANCE     <NBO keywords>  
$END

There are a lot of options (NBO keywords) to control output (they are listed 
in the NBO program manual).

	Sincerely,
			Sergei