Paquet : ergo (3.8.2-1.1)

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Page d'accueil [ergoscf.org]

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Quantum chemistry program for large-scale calculations

ErgoSCF is a quantum chemistry program for large-scale self-consistent field calculations. It employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. Linear scaling is achieved not only in terms of CPU usage but also memory utilization. It uses Gaussian basis sets.

It can compute single-point energies for the following methods:

 * Restricted and unrestricted Hartree-Fock (HF) theory
 * Restricted and unrestricted Kohn-Sham density functional theory (DFT)
 * Full Configuration-Interaction (FCI)

The following Exchange-Correlational (XC) density functionals are included:

 * Local Density Approximation (LDA)
 * Gradient-corrected (GGA) XC functionals BLYP, BP86, PW91 and PBE
 * Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP

Further features include:

 * Linear response calculations (polarizabilities and excitation energies) for
   restricted reference densities
 * External electric fields
 * Electron dynamics via Time-Dependent Hartree-Fock (TDHF)

Autres paquets associés à ergo

dépendances

recommandations

suggestions

enhances

dep: ergo-data (>= 3.7)

Quantum chemistry program for large-scale calculations - data package
dep: libblas3

Basic Linear Algebra Reference implementations, shared library

ou libblas.so.3

paquet virtuel fourni par libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.38)

GNU C Library: Shared libraries
un paquet virtuel est également fourni par libc6-udeb
dep: libgcc-s1 (>= 3.0)

GCC support library
dep: libgomp1 (>= 6)

GCC OpenMP (GOMP) support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

ou liblapack.so.3

paquet virtuel fourni par liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libstdc++6 (>= 14)

GNU Standard C++ Library v3

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Architecture	Taille du paquet	Espace occupé une fois installé	Fichiers
amd64	884,5 ko	2 657,0 ko	[liste des fichiers]