Package: 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)

Other Packages Related to ergo

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

• dep: libgcc1 (>= 1:3.0) [not armel, armhf, ppc64el]

  Package not available

  dep: libgcc1 (>= 1:3.4.4) [ppc64el]

  dep: libgcc1 (>= 1:3.5) [armel, armhf]

• 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, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

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Architecture	Package Size	Installed Size	Files
amd64	809.0 kB	2,606.0 kB	[list of files]
arm64	732.4 kB	2,241.0 kB	[list of files]
armel	753.0 kB	2,742.0 kB	[list of files]
armhf	723.2 kB	1,838.0 kB	[list of files]
i386	765.4 kB	2,578.0 kB	[list of files]
mips64el	787.5 kB	3,044.0 kB	[list of files]
mipsel	822.8 kB	3,037.0 kB	[list of files]
ppc64el	832.6 kB	2,773.0 kB	[list of files]
s390x	752.1 kB	2,500.0 kB	[list of files]