Ubuntu
ergo package

ergo 3.8-1 source package in Ubuntu

ergo (3.8-1) unstable; urgency=medium

  * New upstream release.

 -- Michael Banck <email address hidden>  Fri, 19 Jul 2019 23:46:18 -0300

Series	Pocket	Published	Component	Section

File	Size	SHA-256 Checksum
ergo_3.8-1.dsc	1.9 KiB	4c615644150a9c4eb67faf09c5ebcf2c4829c4d96e524ad51dff244f4e213974
ergo_3.8.orig.tar.gz	3.3 MiB	3dc63c08042c54aec74e6e97ca0b9a1ec8cac125d6c5d666c9c60fed9e98a0e8
ergo_3.8-1.debian.tar.xz	3.4 KiB	e7bc6892c60ca440de8f6f5f901d2b1d6b7fe4bf2ca070f1b99c6dfc43f25271

No changes file available.

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)

ergo-data: No summary available for ergo-data in ubuntu eoan.: No description available for ergo-data in ubuntu eoan.