XChem is a solution for an all-electron ab-initio calculation of the electronic continuum of molecular systems. XChem combines the tools of quantum chemistry (as implemented in Molcas) and scattering theory to accurately account for electron correlation in the single-ionization continuum of atoms, small and medium-size molecules.

Original developers (RTPI reg. núm 16/2022/2643): J. González-Vázquez, C. Marante, M. Klinker, J.V. Borràs, I. Corral, L. Argenti and F. Martín. XChem website; https://gitlab.com/xchem/xchem_public

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XChem_v1
XChem_v1
May 31, 2023
González-Vázquez, Jesús; Marante, Carlos; Klinker, Markus; Borràs, Josep V.; Corral, Inés; Argenti, Luca; Martín, Fernando, 2023, "XChem_v1", https://doi.org/10.21950/GHWTML, e-cienciaDatos, V3
This dataset contains the first release of XChem code as registered at the Madrid Registry of Intelectual property (reg. num. 16/2022/2643). It includes the source code, installation instructions, manuals, tutorials and examples
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