This protocol automates calculations of intermolecular charge transfer energy using the space-based plane-separated protocol introduced in ref. .
1) a development version of deMon is needed for these calculations
2) the other protocol defined in the paper, using Hirshfeld population analysis with fragment densities, is the preferred way how to calculate the charge transfer energy.
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" calculation: 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 fragment_1: selection: "1-3" charge: 0 fragment_2: selection: "4-6" charge: 0