Paketti: aces3 (3.0.8-7)

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Imuroi lähdekoodipaketti aces3:

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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.

Tagit: Role: Program

Muut pakettiin aces3 liittyvät paketit

depends

recommends

suggests

enhances

dep: aces3-data (>= 3.0.8)

Advanced Concepts in Electronic Structure III
dep: libblas3

Basic Linear Algebra Reference implementations, shared library

tai libblas.so.3

näennäispaketti, jonka toteuttaa libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.29)

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
dep: libgcc-s1 (>= 4.0) [ei i386, mipsel]

GCC:n apukirjasto

dep: libgcc-s1 (>= 4.2) [i386, mipsel]
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 (>= 4.0.4)

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

GNU standardi C++ -kirjasto, versio 3

Imuroi aces3

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	39,180.7 kt	125,151.0 kt	[tiedostoluettelo]
arm64	39,889.2 kt	162,337.0 kt	[tiedostoluettelo]
armel	44,099.1 kt	188,963.0 kt	[tiedostoluettelo]
armhf	45,635.8 kt	172,083.0 kt	[tiedostoluettelo]
i386	40,215.9 kt	134,441.0 kt	[tiedostoluettelo]
mips64el	39,920.5 kt	162,680.0 kt	[tiedostoluettelo]
mipsel	40,011.1 kt	163,304.0 kt	[tiedostoluettelo]
ppc64el	40,113.1 kt	163,386.0 kt	[tiedostoluettelo]
s390x	42,449.0 kt	138,109.0 kt	[tiedostoluettelo]