ergo binary package in Ubuntu Bionic s390x

 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)

Publishing history

Date Status Target Pocket Component Section Priority Phased updates Version
  2017-10-24 21:55:24 UTC Published Ubuntu Bionic s390x release universe science Optional 3.5-1
  • Published
  • Copied from ubuntu zesty-proposed s390x in Primary Archive for Ubuntu

Source package