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): L. Argenti, J.V. Borràs, I. Corral, J. González-Vázquez, M. Klinker, C. Marante, and F. Martín. XChem website

| (https://www.xchem.uam.es/xchem/)
Featured Dataverses

In order to use this feature you must have at least one published dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Advanced Search

1 to 1 of 1 Result
XChem_v1
XChem_v1
Mar 23, 2023
Martín, Fernando; González-Vázquez, Jesús; Corral, Inés; Borràs, Josep V.; Klinker, Markus; Argenti, Luca; Marante, Carlos, 2023, "XChem_v1", https://doi.org/10.21950/GHWTML, e-cienciaDatos, V2
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
Add Data

Log in to create a dataverse or add a dataset.

Log In
Share Dataverse

Share this dataverse on your favorite social media networks.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.