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icm (image charge model) code

icm.x reads the wavefunction file in Gaussian Cube or XCrySDen XSF format and computes the Coulomb integral within an image charge model.

It is based on surface code, so the input parameter file formats for the two codes are quite similar.

Input file structure (icm.inp)

inputfilename C6H6.b_15.cube
inputfileformat cube
threshold 0.99
threshold_power 1
coulomb_power 1
0.0 0.0 -2.0
0.0 0.0 1.0
mirrorplaneunit angstrom
uc F
0.0 0.0 0.0
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ucu latvec
sc T
-0.5 -0.5 -0.5
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
scu latvec


In the above example, the HOMO wavefunction of benzene is read from Gaussian Cube file. The wavefunction is placed in the center of the supercell (see the meaning of uc, uco, ucv, ucu, sc, sco, scv, scu parameters in the surface code). The parts of the wavefunction outside an isosurface that contains 99% of the charge density are dropped (parameters threshold and threshold_power have the same meaning as isovalue and power in the surface code). Parameter coulomb_power tells the code whether the wavefunction in the Coulomb integral needs to be squared. Set both powers to 1 if the wavefunction file contains the squared amplitude as produced by ESPRESSO, and to 2 for the linear amplitude as in PARATEC or SIESTA. The mirror plane is defined by parameters mirrorplaneorigin and mirrorplanenormal, in the above example it is parallel to the xy plane crossing the z axis at -2 Angstrom. Problems may occur with non-orthogonal unit cells; use of cubic cells is recommended.