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)]
 EREORG Version 5.4

Program for calculations of reorganization energy matrices for fixed charge
distributions given as collections of partial charges on atoms. Also calculates
Marcus free energy curves for an ET reaction (two charge distributions) and
nonadiabatic rate constant. Utilizes either Ellipsoidal Cavity Model (ELCM)
or Frequency Resolved Cavity Model (FRCM) for calculations of reorganization
energies for charge transfer reactions in dielectric continuum approximation
(I. V. Rostov, G. E. Chudinov, M. V. Basilevsky).
 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 αparameters 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 CASCI method (method description)
in the basis of the products of the meanfield 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. HammesSchiffer. Fourier grid Hamiltonian multiconfigurational
selfconsistentfield: A method to calculate multidimensional hydrogen vibrational wavefunctions,
J. Chem. Phys. 113, 52145227 (2000) [doi:10.1063/1.1289528]