ErgoSCF

Welcome to the Ergo home page!

ErgoSCF.org is the home of Ergo, a quantum chemistry program for large-scale self-consistent field calculations.

Key features of the Ergo program:

Performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory.
Written in C++.
Uses Gaussian basis sets.
Both core and valence electrons are included in the calculations.
Both restricted and unrestricted models are implemented for energy calculations.
Implements a broad range of both pure and hybrid Kohn-Sham density functionals.
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.
The time consuming parts of the code are currently parallelized using the shared-memory paradigm.

Linear response calculations of polarizabilities and excitation energies are possible for the restricted reference density, although complete linear scaling is in the current implementation not achieved since full dense matrices are still used in parts of the linear response implementation.