Source: xtb Section: science Priority: optional Maintainer: Debichem Team Uploaders: Andrius Merkys , Rules-Requires-Root: no Build-Depends: asciidoc-base, debhelper-compat (= 13), docbook-xml, docbook-xsl, gfortran, libmctc-lib-dev, libopenblas-dev, meson, pkg-config, xsltproc, Standards-Version: 4.6.1 Homepage: https://github.com/grimme-lab/xtb Vcs-Browser: https://salsa.debian.org/debichem-team/xtb Vcs-Git: https://salsa.debian.org/debichem-team/xtb.git Package: libxtb-dev Architecture: any Section: libdevel Depends: libxtb6 (= ${binary:Version}), ${misc:Depends}, ${shlibs:Depends}, Description: development files for xtb 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. . This package contains the development files. Package: libxtb6 Architecture: any Section: libs Depends: ${misc:Depends}, ${shlibs:Depends}, Description: shared library for xtb 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. . This package contains the shared library. Package: xtb Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends}, 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.