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[ 源代码: mpqc3 ]
软件包: mpqc3 (0.0~git20170114-4ubuntu1)
mpqc3 的相关链接
Trisquel 的资源:
下载源码包 mpqc3:
- [mpqc3_0.0~git20170114-4ubuntu1.dsc]
- [mpqc3_0.0~git20170114.orig.tar.gz]
- [mpqc3_0.0~git20170114-4ubuntu1.debian.tar.xz]
维护者:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
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, libopenblas-base
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- dep: libc6 (>= 2.17)
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实: libc6-udeb
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- dep: libgcc1 (>= 1:4.2)
- GCC support library
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- dep: libgfortran4 (>= 7)
- Runtime library for GNU Fortran applications
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- dep: libint2-2
- Computation Chemistry Integral Evaluation Library
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- 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
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- dep: libmpich12
- Shared libraries for MPICH
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
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- dep: libtbb2
- parallelism library for C++ - runtime files
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- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
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- dep: mpqc3-data
- Massively Parallel Quantum Chemistry Program (data files)
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- dep: psi3
- Quantum Chemical Program Suite