Paket: xtb (6.5.1-3)

xtb için bağlantılar

Debian Kaynakları:

xtb Kaynak Paketini İndir:

Geliştiriciler:

Dış Kaynaklar:

Ana Sayfa [github.com]

Benzer paketler:

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.

xtb ile İlgili Diğer Paketler

bağımlılıklar

tavsiye edilen

önerilen

enhances

dep: libc6 (>= 2.34)

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket 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: libmctc-lib0 (>= 0.3.1)

modular computation tool chain library
dep: libopenblas0

Optimized BLAS (linear algebra) library (meta)

xtb indir

Tüm mevcut mimariler için indir
Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
arm64	1.420,5 kB	4.770,0 kB	[dosya listesi]