Package: ergo (3.5-1)

Links for ergo

Trisquel Resources:

Download Source Package ergo:

Maintainer:

Debichem Team (Mail Archive)

Original Maintainers:

Debichem Team (Mail Archive)
Michael Banck

External Resources:

Homepage [ergoscf.org]

Similar packages:

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)

Other Packages Related to ergo

depends

recommends

suggests

dep: libatlas3-base

Automatically Tuned Linear Algebra Software, generic shared
dep: libc6 (>= 2.14) [amd64]

GNU C Library: Shared libraries
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.7) [i386]
dep: libgcc1 (>= 1:3.0)

GCC support library
dep: libgomp1 (>= 4.9)

GCC OpenMP (GOMP) support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas-base
dep: libstdc++6 (>= 5.2)

GNU Standard C++ Library v3

Download ergo

Download for all available architectures
Architecture	Package Size	Installed Size	Files
amd64	1,336.0 kB	9809 kB	[list of files]
i386	1,232.6 kB	9596 kB	[list of files]

Sections