Пакунок: mpqc (2.3.1-21)

Links for mpqc

Debian Resources:

Download Source Package mpqc:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.mpqc.org]

Similar packages:

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 System: Application

Інші пакунки пов'язані з mpqc

depends

recommends

suggests

enhances

dep: libc6 (>= 2.17)

Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6-udeb
dep: libgcc-s1 (>= 3.0)

Допоміжна бібліотека GCC
dep: libopenmpi3 (>= 4.0.5)

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-21)

Scientific Computing Toolkit (basis set and atom data)
dep: libsc7v5 (>= 2.3.1)

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

Стандартна бібліотека C++ GNU, версії 3
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)

sug: mpqc-support

Massively Parallel Quantum Chemistry Program (support tools)

Завантажити mpqc

Завантаження для всіх доступних архітектур
Архітектура	Розмір пакунка	Розмір після встановлення	Файли
arm64	80.4 kB	314.0 kB	[список файлів]