Package: wnpp Owner: Andrius Merkys <mer...@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