UIUC
World of Proton-Coupled Electron Transfer
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Downloads

At this time the following resources are available for download:

PCET Version 5.6
Program for calculations of free energy surfaces and nonadiabatic rate constants of PCET reactions. Includes FRCM (Frequency Resolved Cavity Model) module for calculations of reorganization energies for charge transfer reactions in dielectric continuum approximation (I. V. Rostov, G. E. Chudinov, M. V. Basilevsky) and surface hopping nonadiabatic solvent dynamics modules.

PCET Version 4.0 (Linux)
Program for calculations of free energy surfaces and nonadiabatic rate constants of PCET reactions. Includes FRCM (Frequency Resolved Cavity Model) module for calculations of reorganization energies for charge transfer reactions in dielectric continuum approximation (I. V. Rostov, G. E. Chudinov, M. V. Basilevsky). [PCET 4.0 User Guide (PDF)]

FGH_BSPLINE
Fortran 90 source files of the utility calculating the eigenvalues and eigenvectors of the 1D Schrödinger equation for a particle moving in arbitrary external potential. Two sets of wavefunctions are calculated for two (reactant and product) diabatic potentials. The overlap integral matrix and a matrix of α-parameters are also calculated and written to the external files.

FGH_CASCI_3D
Fortran 90 source files for the utility calculating the eigenvalues and eigenvectors of the 3D Schrödinger equation for a particle(s) moving in arbitrary 3D external potential defined on a rectangular grid. The code implements the FGH CAS-CI method (method description) in the basis of the products of the mean-field 1D states. Two sets of wavefunctions are calculated for two (reactant and product) diabatic 3D potentials. The overlap integral matrix is also calculated and written to the external file(s). The following paper should be cited when you use this code for your calculations:
S. P. Webb and S. Hammes-Schiffer. Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions, J. Chem. Phys. 113, 5214-5227 (2000) [doi:10.1063/1.1289528]