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

Abstract

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+, AlmHn, Aln, ArNO, K2Rb2, NO2, N2O, N2O2, N3, N4, O3, and O4. New version program summaryProgram title: PotLib 2023CPC Library link to program files:https://doi.org/10.17632/chxxhnnt4p.1Licensing provisions: Apache 2.0Programming language: FortranDoes the new version supersede the previous version?: YesJournal 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.