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.