Пакет: mpqc3 (0.0~git20170114-4.1)

[ Източник: mpqc3  ]

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.

Други пакети, свързани с mpqc3

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  или libblas.so.3

  виртуален пакет, предлаган от libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libc6 (>= 2.15) [не arm64]

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от 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

  или liblapack.so.3

  виртуален пакет, предлаган от 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 [не amd64]

  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

Изтегляне на mpqc3

Изтегляне за всички налични архитектури

Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	7 314,4 кБ	33 519,0 кБ	[списък на файловете]
arm64	6 286,1 кБ	29 927,0 кБ	[списък на файловете]
armhf	6 246,4 кБ	22 836,0 кБ	[списък на файловете]
i386	7 305,5 кБ	33 714,0 кБ	[списък на файловете]