ergo-data

Source: ergo
Package: ergo-data
Versions: ergo-data (3.7-1), ergo-data (3.8-1), ergo-data (3.8.2-1), ergo-data (3.8.2-1.1)
Prioritize: 47
Description: Quantum chemistry program for large-scale calculations - data package
 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)
 .
 This package contains data for ergo.

3235f3260ff4d06fcf77be81e84498b1 da it     
585dda1555b01804d34a398f3e97cc1c da it pt_BR     208535 
934c5f925de350e9767fe0c756d0803f da it pt_BR     208535 
6c35cd74662adaee57581ae3003a6e8f da it pt_BR     208535 
4443a12f796bd5cb06daa450cea5e25e da it pt_BR     208535 
a0ca79d49fda99916f3b626b79f120a5 da it     

other Descriptions of the ergo-data package: