套件：mpqc（2.3.1-22 以及其他的）

mpqc 的相關連結

Debian 的資源：

下載原始碼套件 mpqc：

維護小組：

Debichem Team (QA 頁面, 郵件存檔)
Michael Banck (QA 頁面)

外部的資源：

主頁 [www.mpqc.org]

相似套件：

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).

標籤: 領域: 化學, 物理學, 實做語言: implemented-in::c++, interface::commandline, 使用者介面: Graphical User Interface, interface::x11, role::program, 範圍: 實用程式, Interface Toolkit: GTK, X 視窗系統: 應用程式

其他與 mpqc 有關的套件

依賴

推薦

建議

增強

dep: libblas3 [sparc64]

Basic Linear Algebra Reference implementations, shared library

或者 libblas.so.3

本虛擬套件由這些套件填實： libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34) [除 alpha, ia64, sh4]

GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6-udeb

dep: libc6 (>= 2.37) [sh4]
dep: libc6.1 (>= 2.31) [ia64]

GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6.1-udeb

dep: libc6.1 (>= 2.34) [alpha]
dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

Asynchronous event notification library (core)
dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

Asynchronous event notification library (pthreads)
dep: libgcc-s1 (>= 3.0) [除 armel, armhf, hppa, ia64, m68k]

GCC 支援函式庫

dep: libgcc-s1 (>= 3.5) [armel, armhf]
dep: libgcc-s2 (>= 4.2.1) [m68k]

GCC 支援函式庫
dep: libgcc-s4 (>= 4.1.1) [hppa]

GCC 支援函式庫
dep: libgfortran5 (>= 8) [sparc64]

Runtime library for GNU Fortran applications
dep: libhwloc15 (>= 2.10.0) [sparc64]

Hierarchical view of the machine - shared libs
dep: libint1 [sparc64]

Evaluate the integrals in modern atomic and molecular theory
dep: liblapack3 [sparc64]

Library of linear algebra routines 3 - shared version

或者 liblapack.so.3

本虛擬套件由這些套件填實： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3 (>= 4.0.5) [ia64]

high performance message passing library -- shared library

dep: libopenmpi3 (>= 4.1.4) [x32]
dep: libopenmpi3t64 (>= 4.1.6) [除 armel, armhf, ia64, x32]

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-21) [ia64]

Scientific Computing Toolkit (basis set and atom data)

dep: libsc-data (= 2.3.1-22) [除 ia64]
dep: libsc7v5 (>= 2.3.1)

Scientific Computing Toolkit (library)
dep: libstdc++6 (>= 13.1) [除 ia64, x32]

GNU Standard C++ Library v3

dep: libstdc++6 (>= 5.2) [ia64, x32]
dep: libunwind8 [ia64]

library to determine the call-chain of a program - runtime
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)
dep: zlib1g (>= 1:1.1.4) [sparc64]

壓縮函式庫 - 跑程式時用(runtime)

sug: mpqc-support

Massively Parallel Quantum Chemistry Program (support tools)

下載 mpqc

下載可用於所有硬體架構的
硬體架構	版本	套件大小	安裝後大小	檔案
alpha （非官方移植版）	2.3.1-22+b1	73。7 kB	316。0 kB	[檔案列表]
amd64	2.3.1-22+b1	80。6 kB	314。0 kB	[檔案列表]
arm64	2.3.1-22+b1	72。0 kB	314。0 kB	[檔案列表]
armel	2.3.1-22+b1	57。5 kB	204。0 kB	[檔案列表]
armhf	2.3.1-22+b1	58。0 kB	176。0 kB	[檔案列表]
hppa （非官方移植版）	2.3.1-22+b1	77。6 kB	310。0 kB	[檔案列表]
i386	2.3.1-22+b1	81。8 kB	300。0 kB	[檔案列表]
ia64 （非官方移植版）	2.3.1-21	86。5 kB	459。0 kB	[檔案列表]
m68k （非官方移植版）	2.3.1-22+b1	79。9 kB	290。0 kB	[檔案列表]
mips64el	2.3.1-22+b1	71。8 kB	375。0 kB	[檔案列表]
ppc64 （非官方移植版）	2.3.1-22+b1	77。7 kB	449。0 kB	[檔案列表]
ppc64el	2.3.1-22+b1	76。7 kB	378。0 kB	[檔案列表]
riscv64	2.3.1-22+b2	78。3 kB	314。0 kB	[檔案列表]
s390x	2.3.1-22+b1	76。3 kB	346。0 kB	[檔案列表]
sh4 （非官方移植版）	2.3.1-22+b1	87。6 kB	313。0 kB	[檔案列表]
sparc64 （非官方移植版）	2.3.1-22+b1	70。7 kB	1，094。0 kB	[檔案列表]
x32 （非官方移植版）	2.3.1-22	78。0 kB	264。0 kB	[檔案列表]