Re: chelpg and g92.

[m10!frisch { *at * } uunet.UU.NET (Michael Frisch)]

 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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