Пакет: xtb (6.7.0-1) [debports]
Връзки за xtb
Ресурси за Debian:
Изтегляне на пакет-източник .
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Външни препратки:
- Начална страница [github.com]
Подобни пакети:
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.
Други пакети, свързани с xtb
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- или libblas.so.3
- виртуален пакет, предлаган от 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 Library: Shared libraries
също и виртуален пакет, предлаган от libc6-udeb
-
- dep: libgcc-s1 (>= 4.0)
- GCC support library
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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
- или liblapack.so.3
- виртуален пакет, предлаган от libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libmctc-lib0 (>= 0.3.1)
- modular computation tool chain library
Изтегляне на xtb
| Архитектура | Големина на пакета | Големина след инсталиране | Файлове |
|---|---|---|---|
| ppc64 (неофициална архитектура) | 1 768,0 кБ | 6 315,0 кБ | [списък на файловете] |