Bibliographic information for computer programs
Programs distributed at Zenodo
ANT
Adiabatic and Nonadiabatic Trajectories
MOPAC 5.022mn
Enhanced MPOAC 5
SHARC 3.0 and SHARC-MN
extended version of SHARC for semiclassical photochemical dynamics
TUMME 2023
Tsinghua University Minnesota Master Equation program
Programs distributed from the University of Minnesota
AMBERPLUS
adds MCMM options to AMBER
AMSOL
adds SOLvation to AM1 and AM3 in AMPAC
CGPLUS
Generalized-hybrid-orbital QM/MM with GAMESSPLUS/CHARMM
CM5PAC
converts Hirshfeld charges to CM5 charges
ConfSearch
produces starting geometries for molecular conformational searches by rotating bonds
CRATE
Supports the CHARMMRATE module of CHARMM
Dint
DIrect Nonadiabatic Trajectories
DQΦpac
DQ and DQΦ diabatization
EHT
Extended Hückel Theory
FCBand
Simulates Franck-Condon vibronic Bands
FREQ
scale factors for vibrational FREQuencies
GAMESS+DF
puts dual-functional TDA and 3 MN functionals in GAMESS
GAMESSPLUS
puts charge models, electrostatic embedding, constrained optimization, NDDO-SRP, … in GAMESS
GAMESSPLUSRATE
interfaces GAMESSPLUS with Polyrate
Gaussrate
interfaces Gaussian with Polyrate
GESOL
calculates SMD solvation free energies with Gaussian 03
HONDOPLUS
Puts solvation, diabatization, atomic charges, intruder state avoidance, … in HONDO
JAGUARATE
interfaces JAGUAR with Polyrate
MBPAC
electrostatically embedded many-body method
MC-TINKERATE
interfaces MCSI with Polyrate
MCSI (formerly MC-TINKER)
Multiconfiguration Shepard Interpolation (Multiconfiguration Molecular Mechanics)
MFM
Minnesota Functional Module
MLGAUSS
multi-coefficient correlation methods (doubly hybrid DFT, BMC-CCSD, MCG3, G3SX(MP3), …)
MORATE
interfaces MOPAC with Polyrate
MSTor
MultiStructural Torsional Anharmonicity
MULTILEVEL
Multilevel electronic structure methods
MULTILEVELRATE
interfaces MULTILEVEL with Polyrate
NWCHEMRATE
interfaces NWChem with Polyrate
OMNISOL
Free energies of solvation based on geometry without electronic structure
PIPFit
Fitting potential energy surfaces with Permutationally Invariant Polynomials
Polyrate
RATE contents of POLYatomic molecules by variational transition state theory with multidimensional tunneling
QMMM
combined Quantum Mechanics and Molecular Mechanics
QuickFFmn
Extended version of QuickFF for generating force fields
RMPROP
R matrix propagation for solving time-independent Schröedinger equation for scattering problems
SMXGAUSS
SM6 electronic structure calculations
SS-QRRK
pressure-dependent rate constants by variational transition state theory with multidimensional tunneling using System-Specific Quantum RRK
TBPAC
Tight Binding and TBCI electronic structure
TINKERPLUS
adds screened charges to TINKER
TSSMM
Two-State Spin-Mixing Model for spin-coupled chemical reactions
VEMGAUSS
Vertical Excitation Model for solvent effects on excitation energies
WMPack
WMS multilevel electronic structure method
Programs/modules not available for distribution from this site
ABCRATE
atom-diatom reaction rates by variational transition state theory with multidimensional tunneling
AMM
AMSOL Model Module of Semichem’s AMPAC
CHARMMRATE
interfaces CHARMM with Polyrate
DDUTILITIES
interfaces NWChem with Polyrate
DGSOL
Add solvation to DGAUSS
DIRDYGAUSS
interfaces Gaussian with Polyrate
DIRDYVTST
interfaces NWChem with Polyrate
FPIMC
Fourier Path-Integral Monte Carlo (FPIMC)
MN-GFM
Minnesota Gaussian Functional Module: adds additional density functionals to Gaussian
MN-GSM
Minnesota Gaussian Solvation Module: adds SMD solvation to Gaussian 09
MN-NWCHEMFM
Add M06 functionals to NWChem 5.0
MN-VFM
Minnesota VASP Functional Module: adds additional density functionals to VASP
OpenMolcas
Electronic structure program
Pilgrim
Direct dynamics rate constants by variational transition state theory with multidimensional tunneling
revG16
Gaussian 16 for Revised Functionals
ZINDO-MN
Enhanced version of ZINDO electronic structure program
Density Functionals from the Truhlar Group