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[ 源代码： mpqc3 ]
软件包：mpqc3（0.0~git20170114-4.1）
mpqc3 的相关链接
Debian 的资源：
下载源码包 mpqc3：
- [mpqc3_0.0~git20170114-4.1.dsc]
- [mpqc3_0.0~git20170114.orig.tar.gz]
- [mpqc3_0.0~git20170114-4.1.debian.tar.xz]
维护小组：
外部的资源：
- 主页 [www.mpqc.org]
相似软件包：
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.
其他与 mpqc3 有关的软件包
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虚包由这些包填实： libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
-
- dep: libc6 (>= 2.15) [除 arm64]
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
- dep: libc6 (>= 2.17) [arm64]
-
- dep: libgcc1 (>= 1:4.0) [amd64, armhf]
- GCC 支持库
- dep: libgcc1 (>= 1:4.2) [i386]
- dep: libgcc1 (>= 1:4.5) [arm64]
-
- dep: libgfortran5 (>= 8)
- 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
- 本虚包由这些包填实： libatlas3-base, liblapack3, libopenblas-base
-
- dep: libmpich12
- Shared libraries for MPICH
-
- dep: libopenbabel5
- Chemical toolbox library
-
- dep: libquadmath0 (>= 4.6) [amd64, i386]
- GCC Quad-Precision Math Library
-
- dep: libstdc++6 (>= 5.2)
- GNU 标准 C++ 库，第3版
-
- dep: libtbb2 [除 amd64]
- parallelism library for C++ - runtime files
- 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