Paket: mpqc3 (0.0~git20170114-4.1)

[ Kaynak: 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.

mpqc3 ile İlgili Diğer Paketler

• 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)

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

• dep: libgcc1 (>= 1:4.0)

  GCC support library

• 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: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

• dep: libtbb2

  parallelism library for C++ - runtime files

• 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
armhf	6.246,4 kB	22.836,0 kB	[dosya listesi]