Paket: mpqc3 (0.0~git20170114-4.1) [debports]

[ Källkod:  ]

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.

Andra paket besläktade med mpqc3

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  eller libblas.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.15)

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

• dep: libgcc4 (>= 4.1.1)

  Paketet inte tillgängligt

• 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

  eller liblapack.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12

  Shared libraries for MPICH

• dep: libopenbabel5

  Paketet inte tillgängligt

• dep: libstdc++6 (>= 5.2)

  GNU standardbibliotek v3 för C++

• 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

Hämta mpqc3

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
hppa (inofficiell anpassning)	6.979,0 kbyte	34.760,0 kbyte	[filförteckning]