23 lines
909 B
Plaintext
23 lines
909 B
Plaintext
Ergo is a quantum chemistry program for large-scale self-consistent
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field calculations.
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Key features of the Ergo program:
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* Performs electronic structure calculations using Hartree-Fock and
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Kohn-Sham density functional theory.
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* Written in C++.
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* Uses Gaussian basis sets.
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* Both core and valence electrons are included in the calculations.
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* Both restricted and unrestricted models are implemented for energy
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calculations.
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* Implements a broad range of both pure and hybrid Kohn-Sham density
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functionals.
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* Employs modern linear scaling techniques like fast multipole
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methods, hierarchic sparse matrix algebra, density matrix
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purification, and efficient integral screening.
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* Linear scaling is achieved not only in terms of CPU usage but also
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memory utilization.
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* The time consuming parts of the code are currently parallelized
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using the shared-memory paradigm.
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WWW: http://www.ergoscf.org/
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