Paketti: aces3 (3.0.8-9) [debports]

Links for aces3

Debian-palvelut:

Vikailmoitukset

Imuroi lähdekoodipaketti :

Ei löytynyt

Ylläpitäjät:

External Resources:

Kotisivu [www.qtp.ufl.edu]

Samankaltaisia paketteja:

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.

Muut pakettiin aces3 liittyvät paketit

depends

recommends

suggests

enhances

dep: aces3-data (>= 3.0.8)

Paketti ei saatavilla
dep: libblas3

Basic Linear Algebra Reference implementations, shared library

tai libblas.so.3

näennäispaketti, jonka toteuttaa libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34)

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
dep: libgcc-s1 (>= 4.0)

GCC:n apukirjasto
dep: libgfortran5 (>= 8)

Runtime library for GNU Fortran applications
dep: liblapack3

Library of linear algebra routines 3 - shared version

tai liblapack.so.3

näennäispaketti, jonka toteuttaa libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3 (>= 4.1.4)

high performance message passing library -- shared library
dep: libstdc++6 (>= 5.2)

GNU standardi C++ -kirjasto, versio 3

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