Protocol gaussian_driver

This protocol allows interfacing Cuby and Gaussian the other way - Gaussian serves as the driver, calling Cuby for calculating the potential.

Input structure

The protocol requires following blocks in the input:

Keywords used

Keywords specific for this protocol:

Other keywords used by this protocol:


The following examples, along with all other files needed to run them, can be found in the directory cuby4/protocols/gaussian_driver/examples

# Gaussian driver example 1: Using gaussian as a driver

# If there are no problems, running this job would produce an gaussian output
# file named "job_gaussian_input.log" with a record of a gaussian calculation
# on a potential provided by a child cuby calculation.

job: gaussian_driver

# Gaussian job definition, in gaussian format
# Here, it is "opt" for optimization with the default setup
gaussian_driver_job: "opt"

# Path to a script executing gaussian
# This script should do the following:
# 1) set up the environment for gaussian
# 2) run gaussian (in foreground) on input file passed as an argument
# 3) produce output file something.log (when the input was
gaussian_driver_exe: ~/bin/gaussian/G09

# Calculation to be called by gaussian - here, a simple SCC-DFTB calculation
# No job has to be specified, what calculation is requested is controlled
# by the driver
  interface: dftb
  method: scc-dftb

# Geometry: Water dimer from the S66 data set
geometry: S66:water_dimer