eLxr packages [ aria ]
[ Quellcode: aces3 ]
Paket: aces3 (3.0.8-9)
Links für aces3
Quellcode-Paket aces3 herunterladen:
Betreuer:
Externe Ressourcen:
- Homepage [www.qtp.ufl.edu]
Ähnliche Pakete:
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.
Andere Pakete mit Bezug zu aces3
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- dep: aces3-data (>= 3.0.8)
- Advanced Concepts in Electronic Structure III
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- oder libblas.so.3
- virtuelles Paket, bereitgestellt durch libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34)
- GNU C Library: Shared libraries
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
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- dep: libgcc-s1 (>= 4.0)
- GCC support library
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- dep: libgfortran5 (>= 8)
- Runtime library for GNU Fortran applications
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- oder liblapack.so.3
- virtuelles Paket, bereitgestellt durch libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libopenmpi3 (>= 4.1.4)
- high performance message passing library -- shared library
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
aces3 herunterladen
| Architektur | Paketgröße | Größe (installiert) | Dateien |
|---|---|---|---|
| amd64 | 39.347,9 kB | 125.184,0 kB | [Liste der Dateien] |