Subject: M:Trying to pereform IRC calculations

From: Jeffrey J Gosper <[email-masked]>
Date: Wed, 25 Oct 1995 09:12:12 BST

A few days ago I requested information about the output from IRC 
calculations within MOPAC6. Thanks to all those that provided the 
answer.

The level of output from an IRC is controlled by a number of 
keywords but an essential one for getting geoemtires printed (and is 
not mentioned in the IRC section of MOPACs manual) is the keyword 
LARGE. This is true in both MOPAC6 and MOPAC93.

Combining LARGE with X-PRIO in IRC calculations produces the output 
I desire.

PS: The output produced from these calculations can be very large 
and I'm working towards a program that automatically constructs 
a multistructure XYZ file from the output. Such an XYZ file can be 
visualized/analysed using XMOL or my program Re_View.

Thanks again to all those who helped.

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 Dr. Jeff Gosper                                         
 Dept. of Chemistry		                        
 BRUNEL University                                     
 Uxbridge Middx UB8 3PH, UK                            
 voice:  01895 274000 x2187                            
 facsim: 01895 256844                                  
 internet/email/work:   [email-masked]     
 internet/WWW: http://http2.brunel.ac.uk:8080/~castjjg 
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