eLxr packages [ bianca ]
[ 源代码： xtb ]
软件包：xtb（6.7.1-2）
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.
其他与 xtb 有关的软件包
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虚包由这些包填实： libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34) [amd64]
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实： libc6-udeb
- dep: libc6 (>= 2.38) [arm64]
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- 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
- 或者 liblapack.so.3
- 本虚包由这些包填实： liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libmctc-lib0 (>= 0.3.2)
- modular computation tool chain library