Paketti: ergo (3.8-1)

[ 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)

Muut pakettiin ergo liittyvät paketit

• dep: ergo-data (>= 3.7)

  Quantum chemistry program for large-scale calculations - data package

• dep: libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libc6 (>= 2.27)

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

• dep: libgcc1 (>= 1:3.0)

  Paketti ei saatavilla

• dep: libgomp1 (>= 4.9)

  GCC OpenMP (GOMP) support library

• 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: libstdc++6 (>= 5.2)

  GNU standardi C++ -kirjasto, versio 3

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Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	809.0 kt	2,606.0 kt	[tiedostoluettelo]