パッケージ: aces3 (3.0.8-6)
Advanced Concepts in Electronic Structure III
ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include:
Energies, analytic gradients and analytic hessians for the following methods:
* Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF) * Second-order Moeller-Plesset pertubation theory (MP2)
Energies and analytic gradients for the following methods:
* Coupled cluster singles and doubles (CCSD)
Additionally, it can compute energies for the following methods:
* Coupled cluster singles and doubles with pertubative triples (CCSD(T)) * Quadratic configuration-interaction singles and doubles (QCISD)
Excited states can be calculated by the following methods:
* Qadratic configuration interaction singles and doubles * Coupled cluster equation-of-motion (EOM-CC)
It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used.
その他の aces3 関連パッケージ
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- dep: aces3-data (>= 3.0.8)
- Advanced Concepts in Electronic Structure III
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- dep: libblas3
- 基本線形代数のリファレンス実装 - 共有ライブラリ
- 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, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
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- dep: libc6 (>= 2.14) [amd64]
- GNU C ライブラリ: 共有ライブラリ
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: libc6 (>= 2.17) [arm64]
- dep: libc6 (>= 2.7) [armhf, i386]
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- dep: libgcc1 (>= 1:4.0) [i386 以外]
- GCC 共有ライブラリ
- dep: libgcc1 (>= 1:4.2) [i386]
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- dep: libgfortran5 (>= 8)
- GNU Fortran アプリケーション用ランタイムライブラリ
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- dep: liblapack3
- 線形代数ルーチンライブラリ 3 - 共有ライブラリ版
- 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, libopenblas-base
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- dep: libopenmpi3
- high performance message passing library -- shared library
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- dep: libquadmath0 (>= 4.6) [amd64, i386]
- GCC 四倍精度数学ライブラリ
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- dep: libstdc++6 (>= 5.2)
- GNU 標準 C++ ライブラリ v3