free chemist
of the hour:
Reinhard Maurer
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OS: Any
License: GPL
Ergo is a quantum chemistry program for large-scale self-consistent field calculations.
Key features of the Ergo program:
* Performs electronic structure calculations using Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT).
* 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.
http://ergoscf.org/
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