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Date: Wed, 26 Jan 94 11:50:25 EST
From: m10!frisch@uunet.UU.NET (Michael Frisch)
Subject: Re: chelpg and g92.
To: chemistry@ccl.net
In-Reply-To: <uunet!lacebark.ntu.edu.au!b_duke>, Wed, 26 Jan 1994 21:14:30 -0600 (CST)


Brian Salter-Duke asked:

    G'day, CCL Netters,
    
    The version of chelpgunix.f in the CCL archives reads G90 chk files.
    Does anyone have a version that reads G92 files?
    
    It would be necessary (I think) to alter COMMON /MOL/ since MaxAtm in
    G90 was 400 and it is 1000 in G92. Changes would also need to be made in
    COMMON /B/. I also suspect that reading G92 files would come across the
    same problem I asked about recently reading C in /MOL/ in psig90. This 
    gives incorrect results in some cases. It seems necessary to read and 
    then untangle the coordinates of each shell. Alternately, chelpg could 
    be written to read the ascii chk file produced using formchk.
    
    If anyone does have a version for g92, could it be put in the CCL
    archives? It would save us reinventing the wheel.
    
Gaussian 92 can do potential-derived charges itself -- Pop=ChelpG on the
route card will do it.  The default atomic radii used are those recommended
by Breneman, but you can specific your own if you like.

Mike Frisch
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