NwChem input

On Thu, Apr 2, 2009 at 10:16 AM, Marcus D. Hanwell marcus@cryos.org wrote:

Geoffrey Hutchison wrote:

Another good one for advanced users is input file templates with
replacement of keywords. That would allow people to generate templates
for complex jobs and have keywords replaced with the atom coordinates,
unit cell parameters etc. Would this be a better direction than trying
to create a dialog to expose every possible function in a quantum code?
It would allow a simple dialog that is personalized to each user,
classes could distribute input files etc.

I like this idea – I’ve found that even for the simple jobs I
run, I end up modifying the generated input files a lot, and it’s
usually the same modifications each time (for example, I usually need
more SCF iterations than the GAMESS input dialog allows). This
solution sounds very reasonable, and I’d personally like to see it’s