Pakket: xtb (6.7.0-1)
Verwijzigingen voor xtb
Debian bronnen:
Het bronpakket xtb downloaden:
Beheerders:
Externe bronnen:
- Homepage [github.com]
Vergelijkbare pakketten:
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 aan xtb gerelateerde pakketten
|
|
|
|
-
- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- of libblas.so.3
- virtueel pakket geboden door libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libc6 (>= 2.34)
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
-
- dep: libgcc-s1 (>= 4.0)
- GCC support bibliotheek
-
- 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
- of liblapack.so.3
- virtueel pakket geboden door liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libmctc-lib0 (>= 0.3.1)
- modular computation tool chain library