Pakiet: mpqc3 (0.0~git20170114-4ubuntu1)

Odnośniki dla mpqc3

Zasoby systemu Trisquel:

Pobieranie pakietu źródłowego mpqc3:

Opiekun:

Ubuntu Developers (Archiwum e-mail)

Original Maintainers:

Debichem Team (Archiwum e-mail)
Michael Banck

Zasoby zewnętrzne:

Strona internetowa [www.mpqc.org]

Podobne pakiety:

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.

Inne pakiety związane z mpqc3

wymaga

poleca

sugeruje

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

lub libblas.so.3

pakiet wirtualny udostępniany przez libatlas3-base, libblas3, libopenblas-base
dep: libc6 (>= 2.17)

GNU C Library: Shared libraries
również pakiet wirtualny udostępniany przez libc6-udeb
dep: libgcc1 (>= 1:4.0) [amd64]

GCC support library

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

lub liblapack.so.3

pakiet wirtualny udostępniany przez 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

Pobieranie mpqc3

Pobierz dla wszystkich dostępnych architektur
Architektura	Rozmiar pakietu	Rozmiar po instalacji	Pliki
amd64	7 613,4 KiB	36443 KiB	[lista plików]
i386	7 665,9 KiB	36443 KiB	[lista plików]

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