ergo binary package in Ubuntu Xenial 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-
.
The following Exchange-
* 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 | Component | Section | Priority | Phased updates | Version | ||
---|---|---|---|---|---|---|---|---|---|
2015-12-05 00:13:42 UTC | Published | Ubuntu Xenial s390x | release | universe | science | Optional | 3.4.0-2 | ||
|