[ ソース: aces3 ]
パッケージ: aces3 (3.0.8-5.1build2)
aces3 に関するリンク
Trisquel の資源:
aces3 ソースパッケージをダウンロード:
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.qtp.ufl.edu]
類似のパッケージ:
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
-
- 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, libopenblas-base
-
- dep: libc6 (>= 2.14) [amd64]
- 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: libc6 (>= 2.7) [i386]
-
- dep: libgcc1 (>= 1:4.0) [amd64]
- GCC support library
- dep: libgcc1 (>= 1:4.2) [i386]
-
- dep: libgfortran4 (>= 7)
- Runtime library for GNU Fortran applications
-
- 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, libopenblas-base
-
- dep: libopenmpi2
- high performance message passing library -- shared library
-
- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3