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

Journal Article · 21 September 2023 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2023.108937· OSTI ID:2477360

Shu, Yinan ^[1]; Varga, Zoltan ^[1]; Jasper, Ahren ^[2]; Espinosa-Garcia, Joaquin ^[3]; Corchado, Jose C. ^[3]; Truhlar, Donald G. ^[1]

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1. Univ. of Minnesota, Minneapolis, MN (United States)
2. Argonne National Laboratory (ANL), Argonne, IL (United States)
3. Universidad de Extremadura, Badajoz (Spain)

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. Further, 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, CH$$^{+}_{5}$$, 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, H$$^{+}_{3}$$, H₃S, H₄ClSi, H₄N, H₄NO, H₄O₂, H₅GeO, H₅Si, H$$^{+}_{7}$$, Al_mH_n, Al_n, Ar_NO, K₂Rb₂, NO₂, N₂O, N₂O₂, N₃, N₄, O₃, and O₄.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-06CH11357; SC0015997
• OSTI ID: 2477360
• Alternate ID(s): OSTI ID: 2369092
• Journal Information: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 294; ISSN 0010-4655
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Adiabatic potential energy surfaces
Diabatic potential energy matrices
Nonadiabatic couplings
Potential energy functions