The authors use a genetic algorithm to reoptimize STO-kG minimal basis sets up to k=11, yielding MSTO-kG bases that improve atomic FCI energies for H, Li, Be and some molecules, with fewer qubits than larger bases.
This approximation is reasonable, since the HF contribution for a system, which constitutes al- most all of the total energy, varies substantially across the basis sets considered
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Better accuracy with fewer qubits: Single-particle basis set optimization for quantum chemistry on quantum computers
The authors use a genetic algorithm to reoptimize STO-kG minimal basis sets up to k=11, yielding MSTO-kG bases that improve atomic FCI energies for H, Li, Be and some molecules, with fewer qubits than larger bases.