PCMEoMInitialCharges

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PCMEoMInitialCharges

Section Hamiltonian::PCM
Type integer
Default 0

If =0 the propagation of the solvent polarization charges starts from internally generated initial charges in equilibrium with the initial potential. For Debye EOM-PCM, if >0 the propagation of the solvent polarization charges starts from initial charges from input file. if =1, initial pol. charges due to solute electrons are read from input file. else if =2, initial pol. charges due to external potential are read from input file. else if =3, initial pol. charges due to solute electrons and external potential are read from input file. Files should be located in pcm directory and are called ASC_e.dat and ASC_ext.dat, respectively. The latter files are generated after any PCM run and contain the last values of the polarization charges.


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