CCL:G: 2D Relaxed Surface Scan?!?!?!?



 Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk]
 Dear CClers:
 I was brought up with Gaussian as my main computational chemistry software
 package during my Ph.
 D. and postdoc. Now I am an independent and can no longer afford it. So
 obviously I have been
 investigating all kinds of freeware developed by academics. I want to do
 something very simple that
 Gaussian could get done in 20 minutes but have not found a stable implementation
 of it in any
 software package yet. I simply want to do a semi-empirical relaxed surface scan
 of a dihedral and a
 bond length to generate a 2D surface. I have installed NWChem/python, GAMESS,
 and Firefly.
 Apparently NWChem and GAMESS can not do this kind of thing and Firefly does not
 have the right
 implementation as of yet but will in version 8.0. I looked through the manuals
 of Q-chem and mopac
 and there appears to be no implementation there either. Turbomole might do it,
 but it looks
 complicated and its proprietary anyway.
 Any suggestions as to some freeware that can do this kind of thing easily and
 with stability. I am tired
 of learning the nuances of each program's input file only to find that it
 doesn't really do what I want to
 do.
 Thanks,
 P.S. Gaussian is a robust program, but what I have found is that many of these
 other programs seem
 faster. Kudos. I appreciate the effort of the developers and I look forward to
 continuing developments.