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[ ソース: mpqc3 ]
パッケージ: mpqc3 (0.0~git20170114-4.1)
mpqc3 に関するリンク
Trisquel の資源:
mpqc3 ソースパッケージをダウンロード:
- [mpqc3_0.0~git20170114-4.1.dsc]
- [mpqc3_0.0~git20170114.orig.tar.gz]
- [mpqc3_0.0~git20170114-4.1.debian.tar.xz]
メンテナ:
Original Maintainers:
- Debichem Team (メールアーカイブ)
- Michael Banck
外部の資源:
- ホームページ [www.mpqc.org]
類似のパッケージ:
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.
その他の mpqc3 関連パッケージ
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- または libblas.so.3
- 以下のパッケージによって提供される仮想パッケージです: libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.15)
- GNU C Library: Shared libraries
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
-
- dep: libgcc1 (>= 1:4.0)
- GCC support library (dependency package)
-
- 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
- または liblapack.so.3
- 以下のパッケージによって提供される仮想パッケージです: libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libmpich12
- Shared libraries for MPICH
-
- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
-
- dep: libtbb2 [armhf]
- parallelism library for C++ - runtime files
- dep: libtbb2 (>= 2017~U7) [amd64]
-
- 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