Paket: xtb (6.7.1-2)

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Homepage [github.com]

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.

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dep: libblas3

Basic Linear Algebra Reference implementations, shared library

oder libblas.so.3

virtuelles Paket, bereitgestellt durch libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34)

GNU C Library: Shared libraries
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
dep: libgcc-s1 (>= 4.0)

GCC support library
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: libgomp1 (>= 9)

GCC OpenMP (GOMP) support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

oder liblapack.so.3

virtuelles Paket, bereitgestellt durch liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libmctc-lib0 (>= 0.3.2)

modular computation tool chain library

xtb herunterladen

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