TY - JOUR
T1 - ChemPotPy
T2 - A Python Library for Analytic Representations of Potential Energy Surfaces and Diabatic Potential Energy Matrices
AU - Shu, Yinan
AU - Varga, Zoltan
AU - Zhang, Dayou
AU - Truhlar, Donald G.
N1 - Publisher Copyright:
© 2023 American Chemical Society.
PY - 2023/11/16
Y1 - 2023/11/16
N2 - Constructing analytic representations of global and semiglobal potential energy surfaces is difficult and can be laborious, and it is even harder when one needs coupled potential energy surfaces and their electronically nonadiabatic couplings. When accomplished, however, the resulting potential functions are a valuable resource. To facilitate the convenient use of potentials that have been developed, we provide a collection of existing surfaces in a library with consistent units and formats. A potential energy surface library of this type, namely PotLib, was built more than 20 years ago. However, that library only provided pristine Fortran subroutines for each potential energy surface, and therefore, it is not as user-friendly as would be desirable. Here, we report the creation of ChemPotPy, a CHEMical library of POTential energy surfaces in PYthon. ChemPotPy is a user-friendly library for analytic representation of single-state and multistate potential energy surfaces and couplings. A given entry in the library contains an analytic potential energy function or analytic functions for a set of coupled potential energy surfaces, and depending on the case, it may also include analytic or numerical gradients, nonadiabatic coupling vectors, and/or diabatic potential energy matrices and their gradients. Only three inputs, namely, the chemical formula of the system, the name of the potential energy surface or surface set, and the Cartesian geometry, are required. ChemPotPy uses the same units for input and output quantities of all surfaces and surface sets to facilitate general interfaces with the dynamics programs. The initial version of the library contains 338 entries, and we anticipate that more will be added in the future.
AB - Constructing analytic representations of global and semiglobal potential energy surfaces is difficult and can be laborious, and it is even harder when one needs coupled potential energy surfaces and their electronically nonadiabatic couplings. When accomplished, however, the resulting potential functions are a valuable resource. To facilitate the convenient use of potentials that have been developed, we provide a collection of existing surfaces in a library with consistent units and formats. A potential energy surface library of this type, namely PotLib, was built more than 20 years ago. However, that library only provided pristine Fortran subroutines for each potential energy surface, and therefore, it is not as user-friendly as would be desirable. Here, we report the creation of ChemPotPy, a CHEMical library of POTential energy surfaces in PYthon. ChemPotPy is a user-friendly library for analytic representation of single-state and multistate potential energy surfaces and couplings. A given entry in the library contains an analytic potential energy function or analytic functions for a set of coupled potential energy surfaces, and depending on the case, it may also include analytic or numerical gradients, nonadiabatic coupling vectors, and/or diabatic potential energy matrices and their gradients. Only three inputs, namely, the chemical formula of the system, the name of the potential energy surface or surface set, and the Cartesian geometry, are required. ChemPotPy uses the same units for input and output quantities of all surfaces and surface sets to facilitate general interfaces with the dynamics programs. The initial version of the library contains 338 entries, and we anticipate that more will be added in the future.
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U2 - 10.1021/acs.jpca.3c05899
DO - 10.1021/acs.jpca.3c05899
M3 - Article
C2 - 37916790
AN - SCOPUS:85177102781
SN - 1089-5639
VL - 127
SP - 9635
EP - 9640
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 45
ER -