Package: mpqc3 (0.0~git20170114-4.1)

[ Source: mpqc3  ]

Massively Parallel Quantum Chemistry Program

MPQC3 er et ab-inito kvantekemi program. Det er specielt designet til at beregne molekyler på en eksplicit korreleret måde.

Det kan beregne energier og gradienter for de følgende metoder:

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

Derudover kan det beregne energier for de følgende metoder:

 * 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
   med 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)

Programmet inkluderer også et internt optimiseringsprogram for koordinatgeometri.

Other Packages Related to mpqc3

• dep: libblas3

  Grundlæggende reference-implementeringer til lineær algebra, delt bibliotek

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libc6 (>= 2.15) [not arm64]

  GNU C-bibliotek: Delte biblioteker
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.17) [arm64]

• dep: libgcc1 (>= 1:4.0) [amd64, armhf]

  GCC støttebibliotek

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

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

• dep: libgfortran5 (>= 8)

  Kørselstidsbibliotek for GNU Fortran-programmer

• dep: libint2-2

  Evaluer heltallene i moderne atomar og molekylær teori

• dep: liblapack3

  Bibliotek for lineære algebrarutiner 3 - delt version

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas-base

• dep: libmpich12

  Shared libraries for MPICH

• dep: libopenbabel5

  Kemisk værktøjskassebibliotek

• dep: libquadmath0 (>= 4.6) [amd64, i386]

  GCC-bibliotek med firdobbelt præcision for matematik

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ bibliotek v3

• dep: libtbb2 [not amd64]

  parallelism library for C++ - runtime files

  dep: libtbb2 (>= 2017~U7) [amd64]

• dep: mpi-default-bin

  MPI-kørselstidsprogrammer - metapakke

• dep: mpqc3-data

  Massively Parallel Quantum Chemistry Program - datafiler

• dep: psi3

  Kvantum kemisk programpakke

Download mpqc3

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	7,314.4 kB	33,519.0 kB	[list of files]
arm64	6,286.1 kB	29,927.0 kB	[list of files]
armhf	6,246.4 kB	22,836.0 kB	[list of files]
i386	7,305.5 kB	33,714.0 kB	[list of files]