Pakket: mpqc (2.3.1-19)

Verwijzigingen voor mpqc

Debian bronnen:

Het bronpakket mpqc downloaden:

Beheerders:

Debichem Team (QA-pagina, Mailarchief)
Michael Banck (QA-pagina)

Externe bronnen:

Homepage [www.mpqc.org]

Vergelijkbare pakketten:

Massively Parallel Quantum Chemistry Program

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

 * Closed shell and general restricted open shell Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
 * Second order open shell pertubation theory (OPT2[2])
 * Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

Tags: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, User Interface: Graphical User Interface, interface::x11, role::program, Scope: Utility, Interface Toolkit: GTK, X Window Systeem: Application

Andere aan mpqc gerelateerde pakketten

depends

recommends

suggests

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

of libblas.so.3

virtueel pakket geboden door libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
dep: libc6 (>= 2.4)

GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
dep: libgcc1 (>= 1:3.5)

GCC support bibliotheek
dep: libgfortran5 (>= 8)

Runtime library for GNU Fortran applications
dep: libint1

Evaluate the integrals in modern atomic and molecular theory
dep: liblapack3

Library of linear algebra routines 3 - shared version

of liblapack.so.3

virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas-base
dep: libopenmpi3

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-19)

Scientific Computing Toolkit (basis set and atom data)
dep: libsc7v5

Scientific Computing Toolkit (library)
dep: libstdc++6 (>= 5.2)

GNU Standard C++ Library v3
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)

sug: mpqc-support

Massively Parallel Quantum Chemistry Program (support tools)

mpqc downloaden

Pakket downloaden voor alle beschikbare platforms
Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
armhf	66,8 kB	187,0 kB	[overzicht]