Paquet : ergo (3.8-1)

[ Paquet source : ergo  ]

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

• dep: ergo-data (>= 3.7)

  Quantum chemistry program for large-scale calculations - data package

• dep: libatlas3-base

  Automatically Tuned Linear Algebra Software — bibliothèques génériques partagées

• dep: libc6 (>= 2.27)

  bibliothèque C GNU : bibliothèques partagées
  un paquet virtuel est également fourni par libc6-udeb

• dep: libgcc1 (>= 1:3.0)

  Paquet indisponible

• dep: libgomp1 (>= 4.9)

  bibliothèque GCC pour OpenMP (GOMP)

• dep: liblapack3

  bibliothèque de routines algébriques version⋅3 –⋅version partagée

  ou liblapack.so.3

  paquet virtuel fourni par libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libstdc++6 (>= 5.2)

  bibliothèque standard C++ de GNU v3

Télécharger ergo

Télécharger pour toutes les architectures proposées

Architecture	Taille du paquet	Espace occupé une fois installé	Fichiers
i386	765,4 ko	2 578,0 ko	[liste des fichiers]