PotLib 2023: New version of a potential energy surface library for chemical systems

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 CHArO₂, CHN₂O⁺, CH₂O, CH₂O₂, CH₃N₂, CH₃O, CH₄, CH₄Br, CH₄Cl, CH₄F, CH₄O, CH₄OCl, CH₄OF, CH₄OH, CH₅, CH₅⁺, CH₅N, CH₅O₂, CH₈O₂, C₂H₂N₂O, C₂H₂O, C₂H₄N, C₂H₄O₄, C₂H₆Cl, C₂H₆F, C₂H₆H, C₂H₆O, C₂H₆OH, C₂H₇, C₂O₂, C₃H₄O₂, C₃H₇NO, C₆H₆O, C₆H₆S, C₇H8S, HBrCl, HCl₂, HF₂, HI₂, HLiF, HNaF, HO₂, HO₃, HOBr, HSiO, H₂Br, H₂ClO, H₂F, H₂F₂, H₂FO, H₂Na, H₂O, H₂O₂, H₂OBr, H₃, H₃Cl, H₃ClN, H₃ClO, H₃N, H₃O, H₃O₂, H₃⁺, H₃S, H₄ClSi, H₄N, H₄NO, H₄O₂, H₅GeO, H₅Si, H₇⁺, Al_mH_n, Al_n, ArNO, K₂Rb₂, NO₂, N₂O, N₂O₂, N₃, N₄, O₃, and O₄. New version program summary: 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. References: [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.