Issue with --route

[jacquelinzak]

with --route in makeInput.py doesn't allow for pop=(chelpg,readradii) to have ()which is proper syntax for gaussian output file

[ajs99778]

The format for the --route command line option isn't the same as it would be in the gaussian input. It uses a format that's more easily parsed into the internal data structures. I'll see if I can add this to any of our existing documentation on makeInput.py.

Here's an example using your settings:

makeInput.py test.xyz -m M06 -b def2-SVP --route pop chelpg readradii -of gaussian --end-of-file "O 1.5" --end-of-file "H 1.0" -p 4 -mem 8

which results in this input:

%NProcShared=4
%Mem=8GB
#n M06/def2SVP pop=(chelpg,readradii)

oxidane

0 1
O     -0.00000    -0.06556     0.00000
H     -0.76829     0.51253     0.00000
H      0.76829     0.51253     0.00000

O 1.5
H 1.0

The keyword is the first word after --route, and the following words are options for this keyword. If you have multiple keyword you want to use, they will each have their own --route (e.g. --route pop chelpg readradii --route scf maxcycle=150). If you do need to use certain characters (e.g. with the Field keyword with equals signs or parentheses), you might have to escape them or wrap the keyword in literal quotes (') if your shell is trying to interpret those characters as some sort of operators.