Paket: bagel (1.2.2-7)

bagel için bağlantılar

Debian Kaynakları:

bagel Kaynak Paketini İndir:

Geliştiriciler:

Debichem Team (QA Sayfası, Posta Arşivi)
Michael Banck (QA Sayfası)
Graham Inggs (QA Sayfası)

Dış Kaynaklar:

Ana Sayfa [www.nubakery.org]

Benzer paketler:

Computational Chemistry Package

BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements.

It can compute energies and gradients for the following methods:

 * Hartree-Fock (HF)
 * Density-Functional Theory (DFT)
 * Second-order Moeller-Plesset perturbation theory (MP2)
 * Complete active space SCF (CASSCF)
 * Complete active space second order perturbation theory (CASPT2)
 * Extended multistate CASPT2 (XMS-CASPT2)

Additionally, it can compute energies for the following methods:

 * Configuration-interaction singles (CIS)
 * Full configuration-interaction (FCI)
 * Multi-state internally contracted multireference configuration-interaction
   (ic-MRCI)
 * N-electron valence-state second order perturbation theory (NEVPT2)
 * Active-space decomposition (ASD) for dimers and for multiple sites via
   density matrix renormalization group (ASD-DMRG)

BAGEL is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies.

BAGEL does not include a disk interface, so computations need to fit in memory.

bagel ile İlgili Diğer Paketler

bağımlılıklar

tavsiye edilen

önerilen

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

ya da libblas.so.3

sanal paketi sağlayan libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libboost-regex1.83.0-icu72 [sparc64]

sanal paketi sağlayan libboost-regex1.83.0
dep: libboost-serialization1.83.0 (>= 1.83.0)

serialization library for C++
dep: libboost-test1.83.0 (>= 1.83.0) [sparc64]

components for writing and executing test suites
dep: libc6 (>= 2.34) [riscv64]

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

dep: libc6 (>= 2.35) [ia64, riscv64 değil]
dep: libc6.1 (>= 2.37) [ia64]

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6.1-udeb
dep: libgcc-s1 (>= 4.0) [ia64 değil]

GCC support library

dep: libgcc-s1 (>= 4.2) [ia64]
dep: liblapack3

Library of linear algebra routines 3 - shared version

ya da liblapack.so.3

sanal paketi sağlayan libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libmpich12 (>= 4.1.2) [amd64, ppc64 değil]

Shared libraries for MPICH

dep: libmpich12 (>= 4.1.2-2) [amd64]

dep: libmpich12 (>= 4.2.0) [ppc64]
dep: libstdc++6 (>= 13.1)

GNU Standard C++ Library v3
dep: libunwind8 [ia64]

library to determine the call-chain of a program - runtime
dep: libxc9 (>= 5.0.0)

Library of Exchange-Correlation Functionals

bagel indir

Tüm mevcut mimariler için indir
Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
amd64	35.829,0 kB	110.334,0 kB	[dosya listesi]
arm64	34.009,4 kB	98.154,0 kB	[dosya listesi]
ia64 (resmi olmayan port)	36.308,1 kB	188.816,0 kB	[dosya listesi]
mips64el	34.072,6 kB	131.453,0 kB	[dosya listesi]
ppc64 (resmi olmayan port)	35.894,4 kB	126.639,0 kB	[dosya listesi]
ppc64el	34.398,5 kB	122.026,0 kB	[dosya listesi]
riscv64	34.727,3 kB	92.202,0 kB	[dosya listesi]
s390x	37.151,2 kB	115.990,0 kB	[dosya listesi]
sparc64 (resmi olmayan port)	33.037,1 kB	109.765,0 kB	[dosya listesi]