套件：mpqc3（0.0~git20170114-4.1 以及其他的）

mpqc3 的相關連結

Debian 的資源：

下載原始碼套件 mpqc3：

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

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.

其他與 mpqc3 有關的套件

依賴

推薦

建議

增強

dep: libatomic1 (>= 4.8) [armel]

support library providing __atomic built-in functions
dep: libblas3

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 (>= 2.15) [除 alpha, arm64, ppc64el]

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 (>= 2.17) [arm64, ppc64el]
dep: libc6.1 (>= 2.17) [alpha]

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: libgcc1 (>= 1:4.0) [除 arm64, hppa, i386, mips64el]

套件暫時不可用

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

dep: libgcc1 (>= 1:4.5) [arm64, mips64el]
dep: libgcc4 (>= 4.1.1) [hppa]

套件暫時不可用
dep: libgfortran3 (>= 4.6) [alpha]

套件暫時不可用
dep: libgfortran5 (>= 8) [除 alpha]

Runtime library for GNU Fortran applications
dep: libint2-2

Computation Chemistry Integral Evaluation Library
dep: liblapack3

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: libmpich12

Shared libraries for MPICH
dep: libopenbabel4v5 [alpha]

套件暫時不可用
dep: libopenbabel5 [除 alpha]

套件暫時不可用
dep: libquadmath0 (>= 4.6) [amd64, i386, ppc64el]

GCC Quad-Precision Math Library
dep: libstdc++6 (>= 5.2)

GNU Standard C++ Library v3
dep: libtbb2 [除 alpha, amd64, hppa]

套件暫時不可用

dep: libtbb2 (>= 2017~U7) [amd64]
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

下載 mpqc3

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）	0.0~git20170114-4	7，319。6 kB	37，791。0 kB	[檔案列表]
amd64	0.0~git20170114-4.1	7，314。4 kB	33，519。0 kB	[檔案列表]
arm64	0.0~git20170114-4.1	6，286。1 kB	29，927。0 kB	[檔案列表]
armel	0.0~git20170114-4.1	6，288。2 kB	30，584。0 kB	[檔案列表]
armhf	0.0~git20170114-4.1	6，246。4 kB	22，836。0 kB	[檔案列表]
hppa （非官方移植版）	0.0~git20170114-4.1	6，979。0 kB	34，760。0 kB	[檔案列表]
i386	0.0~git20170114-4.1	7，305。5 kB	33，714。0 kB	[檔案列表]
mips64el	0.0~git20170114-4.1	5，715。9 kB	38，263。0 kB	[檔案列表]
ppc64 （非官方移植版）	0.0~git20170114-4.1	6，689。9 kB	37，322。0 kB	[檔案列表]
ppc64el	0.0~git20170114-4.1	6，917。0 kB	36，674。0 kB	[檔案列表]