Ergo

Ergo performs all-electron Hartree–Fock and Kohn–Sham density functional theory (DFT) electronic-structure calculations using Gaussian basis sets and linear-scaling algorithms and is implemented in C++.

Key Features:

• All-Electron Hartree–Fock and Kohn–Sham DFT: Performs all-electron Hartree–Fock and Kohn–Sham DFT electronic-structure calculations.
• Gaussian Basis Sets: Utilizes Gaussian basis sets.
• Linear-Scaling Algorithms: Employs linear-scaling algorithms for computation of the Fock/Kohn–Sham matrix and density matrix construction to ensure computational cost scales linearly with system size.
• Spin Considerations: Supports spin-restricted and spin-unrestricted formalisms.
• Density Functionals: Supports pure and hybrid density functionals.
• Linear-Scaling HOMO/LUMO Computation: Implements linear-scaling computation of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) vectors.
• Implementation: Implemented in C++.

Scientific Applications:

• Electronic-Structure Calculations: All-electron Hartree–Fock and Kohn–Sham DFT studies of electronic structure.
• Electronic Property Analysis: Analysis of electronic properties via HOMO and LUMO vectors.
• Spin-State Modeling: Modeling of spin-restricted and spin-unrestricted electronic states.

Methodology:

Computational methods include all-electron Hartree–Fock and Kohn–Sham DFT using Gaussian basis sets, linear-scaling algorithms for Fock/Kohn–Sham matrix and density matrix construction, support for spin-restricted and spin-unrestricted formalisms, pure and hybrid density functionals, and linear-scaling HOMO/LUMO vector computation.