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CHEMICAL DYNAMICS COMPUTER PROGRAMS AND DOCUMENTATION

The following are computer programs one may use to perform classical, semiclassical, and quantum chemical dynamics simulations and calculations. Included with each computer program are documentation and simulations models (i.e. input files) for executing the program. The documentation provides a detailed description for use of the program. To obtain a copy of some of the programs, you will need to sign and submit a license agreement.

TST - Calculate the transition state theory rate constant for A -> products unimoleculear reaction and the B + C = A bimolecular rate constant, if the unimolecular reaction involves dissociation. Temperature dependent enthalpies and entropies are also given for the reactants, and transition state. [ documentation, simulation models, download TST].

RRKM - Calculates Rice-Ramsperger-Kassel-Marcus unimolecular rate constants. The program has options for determining the classical, semiclassical, and quantum harmonic sums and densities of states, choosing the transition state variationally, treating rotational angular momentum, including anharmonic correction, and calculating energy distributions at the transition state. [ documentation, simulation models, download RRKM].

VENUS96C - A general chemical dynamics computer program for performing classical trajectory simulations. The program uses analytic functions to represent the potential energy surface (PES) for the chemical system. The analytic functions include reactive potentials which allow bond rupture and formation and non-reactive molecular mechanical (MM) potentials. The program includes options for choosing initial conditions for an ensemble of trajectories to represent both unimolecular and bimolecular reactions. A variety of cdssim.chem.ttu.edu options are available to add rotation, vibration, and translation energies to the reactant(s). The trajectories are integrated by combined 4th-order Runge-Kutta algorithm and 6th-order Adams-Moulton predictor-corrector algorithm. When the trajectories are concluded their final Cartesian momenta and co-ordinates are transformed to experimental observables. VENUS96C is a modified version of VENUS96, which was submitted to the Quantum Chemistry Program Exchange. [documentation, simulation models, download VENUS96].

VENUS/MOPAC - Under develo/nav/htmlpages/licensemenu.jsppment [documentation, simulation models, download VENUS/MOPAC].

VENUS05 - Under development [documentation, simulation models, download VENUS05].

VENUS/NWChem - A classical trajectory direct dynamics computer program, which is an interface of the VENUS chemical dynamics computer program and the NWChem electronic structure computer program. With the current VENUS/NWChem package, one may perform QM and QM+MM direct dynamics (Rev. Comput. Chem. 2003, 19, 79). QM/MM direct dynamics is under development [documentation, simulation models, obtain VENUS/NWChem].

MOPAC Non-Adiabatic Dynamics - The Pisa Research Group has developed extensions of the semiempirical package MOPAC2002 by J. J. Stewart to run simulations of the nonadiabatic dynamics with a direct calculation of semiempirical potential energy surfaces and wavefunctions. The new features include a floating occupation SCF-CI method, the coupling with the TINKER package for QM/MM calculations, and Tully's trajectory surface hopping with variants. [documentation, simulation models, download MOPAC Non-Adiabatic Dynamics].

NEWTON-X (NX) - A program package for Newtonian dynamics close to the crossing seam. NX is a general-purpose program package for excited-state molecular dynamics, including non-adiabatic methods (Tully's surface hopping). The modular structure of NX allows straightforward links to any quantum chemistry package that can provide energy gradients and non-adiabatic coupling vectors. Currently, the quantum chemical program systems COLUMBUS, TURBOMOLE, GAUSSIAN, and DFTB are connected. [documentation, simulation models, download NEWTON-X].

 

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