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Source: ergo
Section: science
Priority: optional
Maintainer: Debichem Team <debichemdevel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
BuildDepends: bc,
debhelper (>= 12),
libatlasbasedev,
libblasdev,
liblapackdev
StandardsVersion: 3.9.4
Homepage: http://ergoscf.org/
VcsBrowser: https://salsa.debian.org/debichemteam/ergo
VcsGit: https://salsa.debian.org/debichemteam/ergo.git
Package: ergo
Architecture: any
Depends: ergodata (>= 3.7), ${misc:Depends}, ${shlibs:Depends}
Description: Quantum chemistry program for largescale calculations
ErgoSCF is a quantum chemistry program for largescale selfconsistent 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 singlepoint energies for the following methods:
* Restricted and unrestricted HartreeFock (HF) theory
* Restricted and unrestricted KohnSham density functional theory (DFT)
* Full ConfigurationInteraction (FCI)
.
The following ExchangeCorrelational (XC) density functionals are included:
* Local Density Approximation (LDA)
* Gradientcorrected (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 TimeDependent HartreeFock (TDHF)
Package: ergodata
Architecture: all
Depends: ${misc:Depends}
Replaces: ergo (<< 3.7)
Breaks: ergo (<< 3.7)
Description: Quantum chemistry program for largescale calculations  data package
ErgoSCF is a quantum chemistry program for largescale selfconsistent 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 singlepoint energies for the following methods:
* Restricted and unrestricted HartreeFock (HF) theory
* Restricted and unrestricted KohnSham density functional theory (DFT)
* Full ConfigurationInteraction (FCI)
.
The following ExchangeCorrelational (XC) density functionals are included:
* Local Density Approximation (LDA)
* Gradientcorrected (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 TimeDependent HartreeFock (TDHF)
.
This package contains data for ergo.
