Re: chelpg and g92.
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.