Paket: xtb (6.5.1-3)
Links für xtb
Debian-Ressourcen:
Quellcode-Paket xtb herunterladen:
Betreuer:
Externe Ressourcen:
- Homepage [github.com]
Ähnliche Pakete:
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.
Andere Pakete mit Bezug zu xtb
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- dep: libc6 (>= 2.34)
- GNU-C-Bibliothek: Laufzeitbibliotheken
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
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- dep: libgcc-s1 (>= 4.0)
- GCC Support-Bibliothek
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- dep: libgfortran5 (>= 10)
- Laufzeitbibliothek für GNU-Fortran-Anwendungen
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- dep: libgomp1 (>= 9)
- Unterstützungsbibliothek für GCC OpenMP (GOMP)
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- dep: libmctc-lib0 (>= 0.3.1)
- modular computation tool chain library
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- dep: libopenblas0
- Optimized BLAS (linear algebra) library (meta)
xtb herunterladen
Architektur | Paketgröße | Größe (installiert) | Dateien |
---|---|---|---|
amd64 | 1.555,9 kB | 5.412,0 kB | [Liste der Dateien] |
arm64 | 1.420,5 kB | 4.770,0 kB | [Liste der Dateien] |
i386 | 1.554,7 kB | 5.721,0 kB | [Liste der Dateien] |
mips64el | 1.403,2 kB | 5.225,0 kB | [Liste der Dateien] |
ppc64el | 1.597,7 kB | 5.538,0 kB | [Liste der Dateien] |
s390x | 1.415,3 kB | 5.294,0 kB | [Liste der Dateien] |