Paket: mpqc3 (0.0~git20170114-4.1)

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: libblas3

Basic Linear Algebra Reference implementations, shared library

ya da libblas.so.3

sanal paketi sağlayan libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
dep: libc6 (>= 2.15) [arm64 değil]

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

dep: libc6 (>= 2.17) [arm64]
dep: libgcc1 (>= 1:4.0) [amd64, armhf]

GCC support library

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

dep: libgcc1 (>= 1:4.5) [arm64]
dep: libgfortran5 (>= 8)

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, libopenblas-base
dep: libmpich12

Shared libraries for MPICH
dep: libopenbabel5

Chemical toolbox library
dep: libquadmath0 (>= 4.6) [amd64, i386]

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

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

parallelism library for C++ - runtime files

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	Paket Boyutu	Kurulu Boyut	Dosyalar
amd64	7.314,4 kB	33.519,0 kB	[dosya listesi]
arm64	6.286,1 kB	29.927,0 kB	[dosya listesi]
armhf	6.246,4 kB	22.836,0 kB	[dosya listesi]
i386	7.305,5 kB	33.714,0 kB	[dosya listesi]