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ANT 2023 is a program for quasiclassical and semiclassical trajectories, both single-surface trajectories for which the Born-Oppenheimer approximation is valid and multi-surface calculations with electronic state changes, i.e., for electronically adiabatic and electronically nonadiabatic trajectories. There are several methods available for multisurface problems: surface hopping with or without time uncertainty and with or without decoherence, semiclassical Ehrenfest, self-consistent decay of mixing, and coherent switching with decay of mixing (CSDM). The potential surface for single-surface problems may be an analytic potential function supplied by the user, or one may use direct dynamics. To use the adiabatic representation (i.e., electronically adiabatic basis functions) for electronically nonadiabatic dynamics, the user may either provide the adiabatic surfaces and nonadiabatic couplings by direct dynamics, or the program may calculate them from diabatic surfaces and diabatic couplings, which are usually analytic. One can also use analytic fits to the surfaces and couplings to carry out calculations entirely in the diabatic representation. The curvature-driven approximation is available as an option for use with CSDM and trajectory surface hopping. The ANT 2023 program is especially recommended for calculations with analytic potential energy surfaces and couplings because of its high efficiency for such calculations. Program Title: ANT 2023 , revision B CPC Library link to program files: https://doi.org/10.17632/gr74wwckcp.1 Developer's repository link: https://doi.org/10.5281/zenodo.10011563 Licensing Provisions: Apache-2.0 Programming language : Fortran 90 Interfaces to other programs : For direct dynamics, the code has well tested interfaces to the Gaussian 09 [1], Gaussian 16 [2], MOPACmn [3], and Molpro [4] electronic structure codes. The interfaces are included, but these electronic structure programs must be obtained separately. Users may also provide their own interfaces to other electronic structure programs. [1] M. J. Frisch et al. Gaussian 09, Gaussian, Inc., Wallingford CT, 2016. [2] M. J. Frisch et al., Gaussian 16, Gaussian, Inc., Wallingford CT, 2016. [3] J. J. P. Stewart et al., MOPAC 5.022mn, University of Minnesota, Minneapolis, MN, 2015; Zenodo. https://doi.org/10.5281/zenodo.8153079 [4] H.-J. Werner et al., J. Chem. Phys. 152 (2020) 144107. Nature of problem : classical, quasiclassical, or semiclassical molecular dynamics for electronically adiabatic or electronically nonadiabatic collisions and unimolecular processes of atoms, molecules, and clusters Solution method : The program integrates the classical or semiclassical equations of motion for the motion of the nuclei. ANT 2023 can use anharmonic initial-state selection for initial states of diatomics or harmonic initial-state selection for general polyatomics. The equations of motion for electronically adiabatic processes are Hamilton's equations with potential energy functions corresponding to the Born-Oppenheimer approximation. The equations of motion for electronically nonadiabatic processes (non-Born-Oppenheimer processes) include trajectory surface hopping (fewest switches with or without time uncertainty and with or without decoherence) or several possible mean-field methods, including the semiclassical Ehrenfest method (also called the time-dependent Hartree method), self-consistent decay of mixing, and coherent switching with decay of mixing. Electronically nonadiabatic processes may be treated using either the adiabatic representation or a diabatic representation, and the potential surfaces and couplings may be obtained from analytic fits in a user-supplied subroutine or by direct dynamics, which involves requesting energies, gradients, and couplings as needed from a quantum chemistry electronic structure program. In the adiabatic representation, the coupling may be nonadiabatic coupling vectors (based on gradients of electronic wave functions), time-derivative couplings (based on overlaps of electronic wave functions), or curvature-driven couplings (based on the curvatures of the adiabatic potential energy surfaces). Additional comments : The ANT 2023 program authors are Y. Shu, L. Zhang, J. Zheng, Z. H. Li, A. W. Jasper, D. A. Bonhommeau, R. Valero, R. Meana-Pañeda, S. L. Mielke, Z. Varga, and D. G. Truhlar [5]; the authors of the article [6] describing ANT 2023 are Y. Shu, L. Zhang, and D. G. Truhlar. References : [1] M. J. Frisch et al. Gaussian 09, Gaussian, Inc., Wallingford CT, 2016. [2] M. J. Frisch et al., Gaussian 16, Gaussian, Inc., Wallingford CT, 2016. [3] J. J. P. Stewart et al., MOPAC 5.022mn, University of Minnesota, Minneapolis, MN, 2015; Zenodo. https://doi.org/10.5281/zenodo.8153079 [4] H.-J. Werner et al., J. Chem. Phys. 152 (2020) 144107. [5] Y. Shu, L. Zhang, J. Zheng, Z. H. Li, A. W. Jasper, D. A. Bonhommeau, R. Valero, R. Meana-Pañeda, S. L. Mielke, Z. Varga, & D. G. Truhlar. (2023). ANT 2023: A Program for Adiabatic and Nonadiabatic Trajectories (Version 2023). Zenodo. https://doi.org/10.5281/zenodo.10011563 [6] Y. Shu, L. Zhang, & D. G. Truhlar. Computer Physics Communications, to be published. [ABSTRACT FROM AUTHOR]

This is an updated version of TUMME (Tsinghua University Minnesota Master Equation program), which is a computer program for setting up and solving master equations for chemical kinetics of unimolecular and bimolecular reactions. The master equation is discretized in terms of energy bins, and rate constants are calculated from chemically significant eigenmodes. TUMME has interfaces to Gaussian 16, Polyrate 2023 , and MSTor 2023 output files that allow the master equation code to obtain the microcanonical flux coefficients needed for the kernel of the master equation as calculated by conventional transition state theory (TST), variational transition state theory (VTST) with various tunneling methods, or multi-structural or multi-path VTST (MS-VTST or MP-VTST) with various tunneling methods. The tunneling methods supported include zero-curvature tunneling (ZCT), small-curvature tunneling (SCT), large-curvature tunneling (LCT), and microcanonically optimized multidimensional tunneling (μOMT). For mechanisms involving only unimolecular isomerization (no bimolecular pairs), TUMME can set up and solve a conservative master equation for both rate constants and time-dependent energy-bin populations. For mechanisms involving bimolecular pairs, TUMME 2023 can set up and solve two kinds of master equation: (i) a nonconservative master equation for calculating rate constants of bimolecular reactions and (ii) a conservative master equation that includes bimolecular association in the transition matrix and that can be used for calculating the time evolution of the concentration of a pseudo-first-order bimolecular reactant. TUMME is written in double precision with Python 3; quadruple and octuple precision are also available for some subtasks in C++. The Python code can run in serial or parallel (MP or MPI), and C++ code can run on a single processor or on multiple processors with OpenMP. The program includes a manual and a tutorial. Program Title: TUMME 2023 CPC Library link to program files: https://doi.org/10.17632/whcnvm2mc9.2 Developer's repository link: https://doi.org/10.5281/zenodo.7943283 Licensing Provisions: Apache-2.0 for the program and CC-BY-4.0 for the manual Programming languages: Python 3 and C++ Does the new version supersede the previous version?: Yes Journal reference of previous version: Comput. Phys. Commun. 270 (2022) 108140 [1] External libraries: Numpy, Scipy, Numba, mpi4py (optional), modified mpack (optional), qd (optional), omp (optional) Interfaces to other programs: Gaussian 16 [2], Polyrat e 2023 [3], and/or MSTor 2023 [4] Nature of problem: Characterize and calculate rate constants for a temperature-dependent and pressure-dependent complex reaction system Solution method: Solve the energy-grained master equation based on the chemically significant eigenmodes to get phenomenological rate constants and time evolutions of the populations [1,5–7]. Reason for new version: The new version increases the functionality and accuracy, and it offers an easier way to run the program. In addition, some bugs have been corrected. Summary of revisions: 1. Added an option (available in high precision) to treat pseudo-first-order bimolecular reactions to obtain the time evolution of the reactants and intermediates. [8] 2. Added an inverse-Laplace-transform option in the REACTION block. 3. Abandoned rounding the sizes of energy bins to an integer wavenumber (ESOT). 4. Changed the way to run TUMME by providing an executable bash script. 5. Slightly adjusted the strategy for eigenmode mergers to deal with some unexpected cases. 6. Adjusted the output for the partition functions. 7. Added options for large-curvature tunneling (LCT) and microcanonically optimized multidimensional tunneling (μOMT). 8. Added the keyword pyrfile to support a Polyrate 2023 [3] file that ends with a suffix.fu100. 9. Fixed some bugs. 10. Updated the manual and added a tutorial to the program distribution, so the distribution now has both a manual and a tutorial. [1] R.M. Zhang, X. Xu, D.G. Truhlar, TUMME: Tsinghua University Minnesota Master Equation program, Comput. Phys. Commun. 270 (2022) 108140, https://doi.org/10.1016/j.cpc.2021.108140. [2] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N. Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox, Gaussian 16 , Gaussian, Inc., Wallingford CT, 2016. [3] R. Meana-Pañeda, J. Zheng, J.L. Bao, S. Zhang, B.J. Lynch, J.C. Corchado, Y.-Y. Chuang, P.L. Fast, W.-P. Hu, Y.-P. Liu, G.C. Lynch, K.A. Nguyen, C.F. Jackels, A. Fernandez Ramos, B.A. Ellingson, V.S. Melissas, J. Villà, I. Rossi, E.L. Coitiño, J. Pu, T.V. Albu, R.M. Zheng, X. Xu, A. Ratkiewicz, R. Steckler, B.C. Garrett, A.D. Isaacson, D.G. Truhlar, Polyrate 2023 , University of Minnesota, Minneapolis and Tsinghua University, Beijing, 2023, https://doi.org/10.5281/zenodo.8213313. [4] W. Chen, J. Zheng, J.L. Bao, D.G. Truhlar, and X. Xu, MSTor 2023 : A New Version of the Computer Code for Multi-Structural Torsional Anharmonicity, Now with Automatic Torsional Identification Using Redundant Internal Coordinates, Comput. Phys. Commun. 288 (2023) 108740. [5] A. Fernández-Ramos, J.A. Miller, S.J. Klippenstein, D.G. Truhlar, Modeling the Kinetics of Bimolecular Reactions, Chem. Rev. 106 (2006) 4518-4584. [6] Y. Georgievskii, J.A. Miller, M.P. Burke, S.J. Klippenstein, Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions, J. Phys. Chem. A 117 (2013) 12146. [7] R.M. Zhang, X. Xu, D.G. Truhlar, Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions, J. Phys. Chem. A 125 (2021) 6303-6313. [8] R.M. Zhang, W. Chen, D.G. Truhlar, X. Xu, Master Equation Study of Hydrogen Abstraction from HCHO by OH via a Chemically Activated Intermediate, Faraday Discuss 38 (2022) 431-460. [ABSTRACT FROM AUTHOR]

TUMME is a program for assembling and solving master equations for gas-phase chemical kinetics based on chemically significant eigenmodes. TUMME has interfaces to the Gaussian, Polyrate , and/or MSTor output files that allow the master equation code to obtain the microcanonical flux coefficients needed for the coefficient matrix of the master equation. The flux coefficients for reactions with barriers can be calculated by multi-structural variational transition state theory with small-curvature tunneling (MS-VTST/SCT) or by simpler approximations to this such as conventional transition state theory without tunneling (also called RRKM theory). The flux coefficients for barrierless reactions are provided by a hard-sphere model. TUMME is written in double precision with Python 3; quadruple and octuple precision are also available for some subtasks in C++. The Python code can run in serial or parallel (MP or MPI), and the C++ code can run on a single processor or on multiple processors with OpenMP. Program Title: TUMME 2.2 CPC Library link to program files: https://doi.org/10.17632/whcnvm2mc9.1 Developer's repository link: https://comp.chem.umn.edu/tumme Licensing provisions: Apache-2.0 Programming languages: Python 3 and C++ External libraries: Numpy, Scipy, Numba, mpi4py (optional), modified mpack (optional), qd (optional), omp (optional) Nature of problem: Characterize a temperature-dependent and pressure-dependent complex reaction system. Solution method: Solve the energy master equation based on chemically significant eigenmodes to get phenomenological rate constants and time evolution of the populations. Additional comments including restrictions and unusual features: Interfaces to programs Gaussian, Polyrat e, and/or MSTor ; calculates rate constants and chemically significant eigenmodes; performs calculations by multi-structural variational transition state theory with small-curvature tunneling (MS-VTST/SCT) and/or by simpler theories; can use quadruple or octuple precision; can do calculations in parallelized modes. [ABSTRACT FROM AUTHOR]

Combined quantum mechanical and molecular mechanical (QM/MM) methods play an important role in multiscale modeling and simulations. QMMM 2023 is a general-purpose program for single-point calculations, geometry optimizations, transition-state optimizations, and molecular dynamics (MD) at the QM/MM level. It calls a QM package and an MM package to perform the required single-level calculations and combines them into a QM/MM energy by a variety of schemes. QMMM 2023 supports GAMESS-US, Gaussian , and ORCA as QM packages and Tinker as the MM package. Four types of treatments are available for embedding the QM subsystem in the MM environment: mechanical embedding with gas-phase calculations of the QM region, electronic embedding that allows polarization of the QM region by the MM environment, polarizable embedding for mutual polarization of the QM and MM regions, and flexible embedding for both mutual polarization and partial charge transfer between the QM and MM regions. Boundaries between QM and MM regions that pass through covalent bonds can be treated by several methods, including the redistributed charge (RC) scheme, redistributed charge and dipole (RCD) scheme, balanced-RC scheme, balanced-RCD scheme, screened charge scheme that takes account of charge penetration effects, and smeared charge scheme that delocalizes the MM charges near the QM–MM boundary. Geometry optimization can be done using the optimizer implemented in QMMM 2023 or the Berny optimizer in Gaussian through external calls to Gaussian. Molecular dynamics simulations can be performed at the pure-MM level, pure-QM level, fixed-partitioning QM/MM level, and adaptive-partitioning QM/MM level. The adaptive-partitioning treatments permit on-the-fly relocation of the QM–MM boundary by dynamically reclassifying atoms or groups into the QM or MM subsystems. Program Title: QMMM 2023. CPC Library link to program files: https://doi.org/10.17632/zmkc9db4zj.1. Licensing provisions: Apache-2.0 for the program and CC-BY-4.0 for the manual. Programming languages: Fortran90, Perl, and shell scripting. Nature of problem: Multiscale modeling and simulations by the combined quantum mechanical and molecular mechanical (QM/MM) method. Solution method: The program performs single-point calculations, geometry optimizations, transition state optimizations, and molecular dynamics (MD) by the QM/MM method by interfacing calls to binary executables in a QM package (GAMESS-US, Gaussian, or ORCA) and an MM package (TINKER) for the required calculations. QMMM 2023 supports various types of embedding schemes and multiple ways of treating a QM-MM boundary passing through a covalent bond. Additional comments including restrictions and unusual features: (1) QMMM 2023 supports polarizable-embedding and flexible-embedding schemes based on the electronegativity equalization principle and allowing charge transfer between the QM and MM regions. (2) For a QM-MM boundary passing through covalent bonds, all link-atom-based treatments preserve the charge of the MM region (and MM bond dipoles if desired) while effectively avoiding the over-polarization of the QM region. Further tuning is available to account for the charge penetration effects at the QM-MM boundary. (3) For dynamics simulations, Hamiltonian-based adaptive-partitioning algorithms allow on-the-fly reclassification of atoms or groups into the QM or MM regions without abrupt changes in the energy of the entire system or in the forces on all atoms. [ABSTRACT FROM AUTHOR]

POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries, including both single-state entries and multi-state entries. When one calls the routine of a single-state entry, it returns the ground-electronic-state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. When one calls a multi-state entry, it returns a diabatic potential energy matrix (DPEM). If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs. Systems in the library include CHArO 2 , CHN 2 O+, CH 2 O, CH 2 O 2 , CH 3 N 2 , CH 3 O, CH 4 , CH 4 Br, CH 4 Cl, CH 4 F, CH 4 O, CH 4 OCl, CH 4 OF, CH 4 OH, CH 5 , CH 5 + , CH 5 N, CH 5 O 2 , CH 8 O 2 , C 2 H 2 N 2 O, C 2 H 2 O, C 2 H 4 N, C 2 H 4 O 4 , C 2 H 6 Cl, C 2 H 6 F, C 2 H 6 H, C 2 H 6 O, C 2 H 6 OH, C 2 H 7 , C 2 O 2 , C 3 H 4 O 2 , C 3 H 7 NO, C 6 H 6 O, C 6 H 6 S, C 7 H8S, HBrCl, HCl 2 , HF 2 , HI 2 , HLiF, HNaF, HO 2 , HO 3 , HOBr, HSiO, H 2 Br, H 2 ClO, H 2 F, H 2 F 2 , H 2 FO, H 2 Na, H 2 O, H 2 O 2 , H 2 OBr, H 3 , H 3 Cl, H 3 ClN, H 3 ClO, H 3 N, H 3 O, H 3 O 2 , H 3 + , H 3 S, H 4 ClSi, H 4 N, H 4 NO, H 4 O 2 , H 5 GeO, H 5 Si, H 7 + , Al m H n , Al n , ArNO, K 2 Rb 2 , NO 2 , N 2 O, N 2 O 2 , N 3 , N 4 , O 3 , and O 4. Program title: PotLib 2023 CPC Library link to program files: https://doi.org/10.17632/chxxhnnt4p.1 Licensing provisions: Apache 2.0 Programming language: Fortran Does the new version supersede the previous version?: Yes Journal references of previous versions: Comput. Phys. Comm. 144 (2002) 169–187 [1]; Erratum: Comput. Phys. Comm. 156 (2004) 319–32. Nature of problem: Within the Born–Oppenheimer approximation, the electronically adiabatic interactions of atoms and molecules can be represented by a potential energy surface (PES) that depends on the geometry of the reacting species [2-4]. An electronically nonadiabatic system can be approximately described by a diabatic potential energy matrix (DPEM) that also depends on molecular geometry [5,6]. The library contains Fortran subroutines of PESs and DPEMs for reactive and non-reactive systems. Solution method: The user can incorporate a PES, DPEM, or PES set from a DPEM into a chemical dynamics computer code to supply the needed potential or potentials and optionally the gradients (forces) and surface couplings. Summary of revisions: The new version includes many more potentials than the original version of the library. [1] R.J. Duchovic, Y.L. Volobuev, G.C. Lynch, T.C. Allison, J.C. Corchado, D.G. Truhlar, A.F. Wagner, B.C. Garrett, Comput. Phys. Commun. 144 (2002) 169-187. [2] C.A. Parr, D.G. Truhlar, J. Phys. Chem. 75 (1971) 1844-1860. [3] D.G. Truhlar, R. Steckler, M.S. Gordon, Chem. Rev. 87 (1987) 217-236. [4] T.V. Albu, J. Espinosa-García, D.G. Truhlar, Chem. Rev. 107 (2007) 5101-5132. [5] B.C. Garrett, D.G. Truhlar, Theor. Chem. Adv. Perspect. 6A (1981) 215-289. [6] Y. Shu, Z. Varga, S. Kanchanakungwankul, L. Zhang, D.G. Truhlar, J. Phys. Chem. A 126 (2022) 992-1018. [ABSTRACT FROM AUTHOR]

The MSTor program is a computer program for calculating partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions; the multi-structural approximation with torsional anharmonicity (MS-T) can be used based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic (MS-LH) approximation or multi-structural local quasiharmonic (MS-LQ) approximation or by the dual-level MS-T method. Furthermore, the program package includes eight utility codes that can be used as stand-alone programs to help the user to generate the input files for the code or to generate comparison results. The 2023 version of MSTor includes a new capability, namely automatic identification of torsional modes with redundant internal coordinates. Program title: MSTor 2023 CPC Library link to program files: https://doi.org/10.17632/t4y5wds856.1 Licensing provisions: Apache 2.0 Programming language: Fortran 90, C, and Perl Journal references of previous versions: Comput. Phys. Comm. 183 (2012) 1803; Comput. Phys. Comm. 184 (2013) 2032 Does the new version supersede the previous version?: Yes. Nature of problem: Calculation of the partition functions and thermodynamic functions (standard-state energy, enthalpy, entropy, and free energy as functions of temperature) of molecules or transition states involving multiple torsional motions. Solution method: The program uses the multi-structural approximation with torsional anharmonicity, a coupled torsional potential, and delocalized torsions MS-T(CD) [1]. The program also provides results for the multi-structural local harmonic approximation or local quasiharmonic approximation, and it can also be used for the original multi-structural approximation with torsional anharmonicity and a coupled torsional potential MS-T(C) [2] or an uncoupled torsional potential MS-T(U) [3]. The program can also carry out dual-level [4] MS-T(CD), MS-T(C), and MS-T(U) calculations. Reasons for new version: The new version increases functionality and is more user friendly. The main enhancement is the capability for automatic identification of torsional modes with redundant internal coordinates. Summary of revisions: A newly developed torsional identification approach for complex molecules has been implemented in the MSTor program. The method, called multi-structural torsion method with a coupled torsional potential and delocalized torsions MS-T(CD), is based on Baker et al.'s delocalized internal-coordinates method and on Zheng and Truhlar's torsional projection method. By using a redundant-internal-coordinate auto-generation procedure, the MS-T(CD) method circumvents the need in the original MS-T method for the user to define nonredundant internal coordinates, and it can straightforwardly identify and separate the coupled torsions from the Cartesian Hessian. This greatly simplifies the user input, and it helps users to obtain robust and consistent results. MSTor now sets the redundant internal coordinate scheme as the default method. A new utility code, DLMSTor.exe , is provided to allow dual-level calculations. The $framechain and $framedef sections were reintroduced to the code as optional sections. If these sections are used, the D matrix is calculated using the scheme of Kilpatrick and Pitzer and one should always get correct values for the moments of inertia. Various utility codes were modified to help ensure that structures that are equivalent under rotation to other structures (and thus indistinguishable when considering overall rotation and torsions) are still properly included in the Voronoi tessellation step (which does not fully exploit overall rotational symmetry). The mcvorm.exe utility code was modified to correctly calculate uncertainties and to take advantage of rotational symmetries (at least for linear-chain molecules) and mirror-image symmetries, if present, in the calculation of the uncertainty estimates. We added a new keyword, MTUMME, that provides an option to write a density-of-states file for version 2023 (in preparation) of the TUMME [5] master equation program. Some minor bugs are fixed so the code now compiles properly with the GNU gfortran compiler (version 12.2.1), the NVidia HPC Fortran compiler pgfortran (version 21.3), and the Intel compiler ifort. The output format is cleaned, and unused variables and arrays are removed. The new version has an increased number of test runs, and the manual is improved and updated. The program authors are J. Zheng, W. Chen, S. L. Mielke, J. L. Bao, R. Meana-Pañeda, K. L. Clarkson, X. Xu, and D. G. Truhlar; the new version announcement authors are W. Chen, J. Zheng, J. L. Bao, D. G. Truhlar, and X. Xu; the primary corresponding author is X. Xu. [1] MS-T(CD) method: Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions, W. Chen, P. Zhang, D.G. Truhlar, J. Zheng, X. Xu, Journal of Chemical Theory and Computation 18 (2022) 7671–7682. [2] MS-T(C) method: Quantum Thermochemistry: Multi-Structural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential, J. Zheng and D.G. Truhlar, Journal of Chemical Theory and Computation 9 (2013) 1356–1367. [3] MS-T(U) method: Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations of Complex Molecules: The Internal-Coordinate Multi-Structural Approximation, J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S.L. Mielke, and D.G. Truhlar, Physical Chemistry Chemical Physics 13 (2011) 10885–10907. [4] Dual-level MS-T method: Dual-Level Method for Estimating Multi-Structural Partition Functions with Torsional Anharmonicity, J.L. Bao, L. Xing, D.G. Truhlar, Journal of Chemical Theory and Computation. 13 (2017), 2511-2522. [5] TUMME: Tsinghua University Minnesota Master Equation program, R.M. Zhang, X. Xu, and D.G. Truhlar, Computer Physics Communications 270 (2021), 108140/1-17. [ABSTRACT FROM AUTHOR]