Bibliographic information for computer programs
Programs distributed at Zenodo
Adiabatic and Nonadiabatic Trajectories
Enhanced MPOAC 5
SHARC 3.0 and 4.0 and SHARC-MN
extended version of SHARC for semiclassical photochemical dynamics
Tsinghua University Minnesota Master Equation program
Programs distributed from the University of Minnesota
adds MCMM options to AMBER
adds SOLvation to AM1 and AM3 in AMPAC
Generalized-hybrid-orbital QM/MM with GAMESSPLUS/CHARMM
converts Hirshfeld charges to CM5 charges
produces starting geometries for molecular conformational searches by rotating bonds
Supports the CHARMMRATE module of CHARMM
DIrect Nonadiabatic Trajectories
DQ and DQΦ diabatization
Extended Hückel Theory
Simulates Franck-Condon vibronic Bands
scale factors for vibrational FREQuencies
puts dual-functional TDA and 3 MN functionals in GAMESS
puts charge models, electrostatic embedding, constrained optimization, NDDO-SRP, … in GAMESS
interfaces GAMESSPLUS with Polyrate
interfaces Gaussian with Polyrate
calculates SMD solvation free energies with Gaussian 03
Puts solvation, diabatization, atomic charges, intruder state avoidance, … in HONDO
interfaces JAGUAR with Polyrate
electrostatically embedded many-body method
interfaces MCSI with Polyrate
Multiconfiguration Shepard Interpolation (Multiconfiguration Molecular Mechanics)
Minnesota Functional Module
multi-coefficient correlation methods (doubly hybrid DFT, BMC-CCSD, MCG3, G3SX(MP3), …)
Minnesota VASP Functional Module: adds additional density functionals to VASP
interfaces MOPAC with Polyrate
MultiStructural Torsional Anharmonicity
Multilevel electronic structure methods
interfaces MULTILEVEL with Polyrate
interfaces NWChem with Polyrate
Free energies of solvation based on geometry without electronic structure
Fitting potential energy surfaces with Permutationally Invariant Polynomials
RATE contents of POLYatomic molecules by variational transition state theory with multidimensional tunneling
combined Quantum Mechanics and Molecular Mechanics
Extended version of QuickFF for generating force fields
R matrix propagation for solving time-independent Schröedinger equation for scattering problems
SM6 electronic structure calculations
pressure-dependent rate constants by variational transition state theory with multidimensional tunneling using System-Specific Quantum RRK
Tight Binding and TBCI electronic structure
adds screened charges to TINKER
Two-State Spin-Mixing Model for spin-coupled chemical reactions
Vertical Excitation Model for solvent effects on excitation energies
WMS multilevel electronic structure method
Programs/modules not available for distribution from this site
atom-diatom reaction rates by variational transition state theory with multidimensional tunneling
AMSOL Model Module of Semichem’s AMPAC
interfaces CHARMM with Polyrate
interfaces NWChem with Polyrate
Add solvation to DGAUSS
interfaces Gaussian with Polyrate
interfaces NWChem with Polyrate
Fourier Path-Integral Monte Carlo (FPIMC)
Minnesota Gaussian Functional Module: adds additional density functionals to Gaussian
Minnesota Gaussian Solvation Module: adds SMD solvation to Gaussian 09
Add M06 functionals to NWChem 5.0
Electronic structure program
Direct dynamics rate constants by variational transition state theory with multidimensional tunneling
Gaussian 16 for Revised Functionals
Enhanced version of ZINDO electronic structure program
Density Functionals from the Truhlar Group