[ Källkod: xtb ]
Paket: xtb (6.7.0-1)
Länkar för xtb
Debianresurser:
Hämta källkodspaketet xtb:
Ansvariga:
Externa resurser:
- Hemsida [github.com]
Liknande paket:
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.
Andra paket besläktade med xtb
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- eller libblas.so.3
- virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34)
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
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- dep: libgcc-s1 (>= 4.0)
- GCC stödbibliotek
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- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- dep: libgomp1 (>= 9)
- GCC OpenMP (GOMP) support library
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- eller liblapack.so.3
- virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libmctc-lib0 (>= 0.3.1)
- modular computation tool chain library
Hämta xtb
| Arkitektur | Paketstorlek | Installerad storlek | Filer |
|---|---|---|---|
| s390x | 1.864,7 kbyte | 6.379,0 kbyte | [filförteckning] |