Paket: mpqc3 (0.0~git20170114-4.1 ve diğerleri)

mpqc3 için bağlantılar

Debian Kaynakları:

mpqc3 Kaynak Paketini İndir:

Geliştiriciler:

Dış Kaynaklar:

Ana Sayfa [www.mpqc.org]

Benzer paketler:

Massively Parallel Quantum Chemistry Program

MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.

It can compute energies and gradients for the following methods:

 * Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Local MP2 (LMP2)
 * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles
   (DF-CCSD-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles with
   perturbative triples (DF-CCSD(T)-F12)
 * Explicitly-correlated density-fitted complete active space SCF
   (DF-CASSCF-F12)
 * Explicitly-correlated density-fitted multi-reference configuration
   interaction (DF-MRCI-F12)

It also includes an internal coordinate geometry optimizer.

mpqc3 ile İlgili Diğer Paketler

bağımlılıklar

tavsiye edilen

önerilen

enhances

dep: libatomic1 (>= 4.8) [armel]

support library providing __atomic built-in functions
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: libc6 (>= 2.15) [alpha, arm64, ppc64el değil]

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

dep: libc6 (>= 2.17) [arm64, ppc64el]
dep: libc6.1 (>= 2.17) [alpha]

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6.1-udeb
dep: libgcc1 (>= 1:4.0) [arm64, hppa, i386, mips64el değil]

Paket mevcut değil

dep: libgcc1 (>= 1:4.2) [i386]

dep: libgcc1 (>= 1:4.5) [arm64, mips64el]
dep: libgcc4 (>= 4.1.1) [hppa]

Paket mevcut değil
dep: libgfortran3 (>= 4.6) [alpha]

Paket mevcut değil
dep: libgfortran5 (>= 8) [alpha değil]

Runtime library for GNU Fortran applications
dep: libint2-2

Computation Chemistry Integral Evaluation Library
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

Shared libraries for MPICH
dep: libopenbabel4v5 [alpha]

Paket mevcut değil
dep: libopenbabel5 [alpha değil]

Paket mevcut değil
dep: libquadmath0 (>= 4.6) [amd64, i386, ppc64el]

GCC Quad-Precision Math Library
dep: libstdc++6 (>= 5.2)

GNU Standard C++ Library v3
dep: libtbb2 [alpha, amd64, hppa değil]

Paket mevcut değil

dep: libtbb2 (>= 2017~U7) [amd64]
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)
dep: mpqc3-data

Massively Parallel Quantum Chemistry Program (data files)
dep: psi3

Quantum Chemical Program Suite

mpqc3 indir

Tüm mevcut mimariler için indir
Mimari	Sürüm	Paket Boyutu	Kurulu Boyut	Dosyalar
alpha (resmi olmayan port)	0.0~git20170114-4	7.319,6 kB	37.791,0 kB	[dosya listesi]
amd64	0.0~git20170114-4.1	7.314,4 kB	33.519,0 kB	[dosya listesi]
arm64	0.0~git20170114-4.1	6.286,1 kB	29.927,0 kB	[dosya listesi]
armel	0.0~git20170114-4.1	6.288,2 kB	30.584,0 kB	[dosya listesi]
armhf	0.0~git20170114-4.1	6.246,4 kB	22.836,0 kB	[dosya listesi]
hppa (resmi olmayan port)	0.0~git20170114-4.1	6.979,0 kB	34.760,0 kB	[dosya listesi]
i386	0.0~git20170114-4.1	7.305,5 kB	33.714,0 kB	[dosya listesi]
mips64el	0.0~git20170114-4.1	5.715,9 kB	38.263,0 kB	[dosya listesi]
ppc64 (resmi olmayan port)	0.0~git20170114-4.1	6.689,9 kB	37.322,0 kB	[dosya listesi]
ppc64el	0.0~git20170114-4.1	6.917,0 kB	36.674,0 kB	[dosya listesi]