Gaussian

class Gaussian

This interface supports energy and gradient evaluations with the Gaussian electronic structure package (v16)

As a QM interface, the options described in QM interfaces are available, as well as the Gaussian specific options outlined below.

A Gaussian Theory object can be specified as follows:

my_frag = Fragment(...)

my_theory = Gaussian(frag=my_frag,
                     method='hf',
                     basis='3-21g',
                     ...)

which would then be called as theory=my_theory in subsequent tasks (see Tasks).

General options

check

(default: '_gaussian.chk') Gaussian check filename

input

(default: '_gaussian.inp') Gaussian input filename

output

(default: '_gaussian.log') Gaussian output filename

SCF options

threshold

(default: 1.0E-8) SCF energy convergence threshold