Pakiet: aces3 (3.0.8-6build1)
Odnośniki dla aces3
Zasoby systemu Trisquel:
- Install using apturl
- Entry at directory.fsf.org
- Raporty o błędach
- Changelog
- Informacje nt. praw autorskich
Pobieranie pakietu źródłowego aces3:
Opiekun:
Original Maintainers:
- Debichem Team (Archiwum e-mail)
- Michael Banck
Zasoby zewnętrzne:
- Strona internetowa [www.qtp.ufl.edu]
Podobne pakiety:
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.
Inne pakiety związane z aces3
|
|
|
-
- dep: aces3-data (>= 3.0.8)
- Advanced Concepts in Electronic Structure III
-
- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- lub libblas.so.3
- pakiet wirtualny udostępniany przez libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libc6 (>= 2.29)
- GNU C Library: Shared libraries
również pakiet wirtualny udostępniany przez libc6-udeb
-
- dep: libgcc-s1 (>= 4.0)
- GCC support library
-
- dep: libgfortran5 (>= 8)
- Runtime library for GNU Fortran applications
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- lub liblapack.so.3
- pakiet wirtualny udostępniany przez libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libopenmpi3 (>= 4.0.3~rc4)
- high performance message passing library -- shared library
-
- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
Pobieranie aces3
Architektura | Rozmiar pakietu | Rozmiar po instalacji | Pliki |
---|---|---|---|
armhf | 45 959,7 KiB | 173765 KiB | [lista plików] |