H2SOLV: Fortran solver for diatomic molecules in explicitly correlated exponential basis

Abstract We present the Fortran package H2SOLV for an efficient computation of the nonrelativistic energy levels and the wave functions of diatomic two-electron molecules within the Born–Oppenheimer approximation. The wave function is obtained as a linear combination of the explicitly correlated exponential (Kołos–Wolniewicz) functions. The computations of H2SOLV are performed within the arbitrary-precision arithmetics, where the number of working digits can be adjusted by the user. The key part of H2... Title of program: H2SOLV Catalogue Id: AFBA_v1_0 Nature of problem Numerical solution of the two-center two-electron Schrödinger equation within the Born-Oppenheimer approximation using the explicitly correlated basis set of Kolos-Wolniewicz functions. Versions of this program held in the CPC repository in Mendeley Data AFBA_v1_0; H2SOLV; 10.1016/j.cpc.2016.07.024 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)