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Package: ergo (3.8-1)

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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)

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Download for all available architectures
Architecture Package Size Installed Size Files
amd64 809.0 kB2,606.0 kB [list of files]
arm64 732.4 kB2,241.0 kB [list of files]
armel 753.0 kB2,742.0 kB [list of files]
armhf 723.2 kB1,838.0 kB [list of files]
i386 765.4 kB2,578.0 kB [list of files]
mips64el 787.5 kB3,044.0 kB [list of files]
mipsel 822.8 kB3,037.0 kB [list of files]
ppc64el 832.6 kB2,773.0 kB [list of files]
s390x 752.1 kB2,500.0 kB [list of files]