Protocol charge_transfer

This protocol automates calculations of intermolecular charge transfer energy using the space-based plane-separated protocol introduced in ref. [1].

Note that
1) a development version of deMon is needed for these calculations
2) the other protocol defined in the paper[1], using Hirshfeld population analysis with fragment densities, is the preferred way how to calculate the charge transfer energy.

  1. Řezáč, J.; de la Lande, A. J. Chem. Theory Comput. 2015, 11 (2), 528–537.

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/charge_transfer/examples

# Charge transfer protocol example 1

# Calculates charge transfer in water dimer using the plane-separated cDFT
# method.

job: charge_transfer
geometry: "S66:01"

  interface: demon
  method: dft
  # DFT setup 
  charge: 0
  basisset: def2-TZVP
  auxiliary_basis_scf: "GEN-A2*"
  functional: pbe
  demon_orbitals: cartesian
  scf_convergence: 9
  density_convergence: 8
  scf_cycles: 100
  dft_grid: fine
  # cDFT setup - definition of the spatial partitioning
  atomic_charges: spatial
  demon_spatial_population: plane_divider
  demon_cdft_tolerance: 4
  # The plane separating the molecules is perpendicular to the axis
  # between the following atoms:
  demon_plane_axis_a: "3"
  demon_plane_axis_b: "4"
  # The deMon calculation requires defintion of the molecular fragments: 
  demon_fragment_count: 2
    selection: "1-3"
    charge: 0
    selection: "4-6"
    charge: 0