Interface dispersion

Empirical dispersion correction for DFT.[1]

Parameters are available (and automatically assigned) for following methods:

Method Functional Basis sets
DFT TPSS SVP, TZVP, 6-311++g(3df,3pd), def2-QZVP[2]
PBE TZVP, 6-311++g(3df,3pd)
B-LYP SVP, TZVP, 6-311++g(3df,3pd), def2-QZVP[2]
B3-LYP TZVP, 6-311++g(3df,3pd)
PM6[3]
  1. Jurečka, P.; Černý, J.; Hobza, P.; Salahub, D. J. Comput. Chem. 2007, 28, 555–569.
  2. Unpublished parameters by Jan Řezáč, fit to S22x5 data set
  3. Korth, M.; Pitoňák, M.; Řezáč, J.; Hobza, P. J. Chem. Theory Comput. 2010, 6, 344–352.

Methods and capabilities

The interface implements a single unnamed method; 'method' keyword not necessary

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/dispersion/examples

#===============================================================================
# Dispersion example 1: DFT-D with automatic setup
#===============================================================================

# The dispersion interafce identifies the basis set and functional used
# by the parent calculation and if this combination is found in its parameter
# database, the appropriate parameters are used automatically.

# Interaction energy calculation
job: interaction

# Methane dimer from the internal database
geometry: A24:methane_dimer

# DFT calculation setup
interface: turbomole
method: dft
functional: tpss
basisset: TZVP

# Adding the dispersion correction as a modifier (no further setup needed)
modifiers: dispersion

#===============================================================================
# Dispersion example 2: Manual setup of parameters
#===============================================================================

# This example yields a result identical to the one of example 1 but the
# parameters for the dispersion correction are eneterd manually

# Interaction energy calculation
job: interaction

# Methane dimer from the internal database
geometry: A24:methane_dimer

# DFT calculation setup
interface: turbomole
method: dft
functional: tpss
basisset: TZVP

# Adding the dispersion correction as a modifier
modifiers: dispersion

#-------------------------------------------------------------------------------
# Dispersion correction setup - in a separate block
#-------------------------------------------------------------------------------
modifier_dispersion:
  s6: 1.0      # Scaling factor of the whole correction
  sr: 0.98     # Scaling of vdW radii in the damping function
  alpha: 35.0  # Exponent determining the slope of the damping function