Bug#1020557: ITP: xtb -- semiempirical extended tight-binding program package
Package: wnpp
Owner: Andrius Merkys <merkys@debian.org>
Severity: wishlist
* Package name : xtb
Version : 6.5.1
Upstream Author : Sebastian Ehlert
* URL : https://github.com/grimme-lab/xtb
* License : LGPL-3+
Programming Lang: C, Fortran
Description : semiempirical extended tight-binding program package
xtb program performs semiempirical quantummechanical calculations. The
underlying effective Hamiltonian is derived from density functional
tight binding (DFTB). This implementation of the xTB Hamiltonian is
currently compatible with the zeroth, first and second level
parametrisation for geometries, frequencies and non-covalent
interactions (GFN) as well as with the ionisation potential and electron
affinity (IPEA) parametrisation of the GFN1 Hamiltonian. The generalized
born (GB) model with solvent accessable surface area (SASA) is also
available available in this version. Ground state calculations for the
simplified Tamm-Danceoff approximation (sTDA) with the vTB model are
currently not implemented.
Remark: This package is to be maintained with Debichem Team at
https://salsa.debian.org/debichem-team/xtb
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