Interface gaussian

Interface to the Gaussian package (Commercial license).

For now, the interface is very simple, allowing only singlepoint HF and DFT calculations.

Methods and capabilities

The interface implements following methods (specified by keyword 'method'):

Keywords used

Keywords specific for this interface:

Other keywords used by this interface:

Examples

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

#===============================================================================
# Gaussian interafce example 1 - configuration, DFT calculation
#===============================================================================

#-------------------------------------------------------------------------------
# Interface configuration
#-------------------------------------------------------------------------------
gaussian_bin_dir: /home/rezac/bin/gaussian/gaussian09/a02/arch/amd64-pgi70-acml/g09
# The version name should correspond to the name of the program binary
gaussian_version: g09 

#-------------------------------------------------------------------------------
# Calculation
#-------------------------------------------------------------------------------
job: energy
interface: gaussian
geometry: A24:water # Water molecule from the A254 data set

# DFT setup
method: dft
# Cuby translates the functional name to the format used by gaussian:
functional: PBE
basisset: 6-31G

#===============================================================================
# Gaussian interafce example 2 - advanced options
#===============================================================================

# Calculation setup
job: energy
interface: gaussian
method: HF
geometry: A24:water # Water molecule from the A254 data set
basisset: 6-31

# Additional keywords in the gaussain format can be inserted directly into the
# input - in this case, request NBO analysis:
gaussian_keywords: pop=NBO

# To access the results of the NBO calculations in the gaussian output file,
# prevent cuby from deleting the calculation:
job_cleanup: no