Skip to content
Sections
>> Trisquel >> パッケージ >> etiona >> science >> mpqc3
[  etiona  ] [  nabia  ]
[ ソース: mpqc3  ]

パッケージ: mpqc3 (0.0~git20170114-4ubuntu1)

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.

その他の mpqc3 関連パッケージ

  • 依存
  • 推奨
  • 提案
  • dep: libblas3
    Basic Linear Algebra Reference implementations, shared library
    または libblas.so.3
    以下のパッケージによって提供される仮想パッケージです: libatlas3-base, libblas3, libopenblas-base
  • dep: libc6 (>= 2.17)
    GNU C Library: Shared libraries
    以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
  • dep: libgcc1 (>= 1:4.2)
    GCC support library
  • dep: libgfortran4 (>= 7)
    Runtime library for GNU Fortran applications
  • dep: libint2-2
    Computation Chemistry Integral Evaluation Library
  • dep: liblapack3
    Library of linear algebra routines 3 - shared version
    または liblapack.so.3
    以下のパッケージによって提供される仮想パッケージです: libatlas3-base, liblapack3, libopenblas-base
  • dep: libmpich12
    Shared libraries for MPICH
  • 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 のダウンロード

すべての利用可能アーキテクチャ向けのダウンロード
アーキテクチャ パッケージサイズ インストールサイズ ファイル
i386 7,665.9 kB36443 kB [ファイル一覧]