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.
3), with the accompanying data in Tables II through IX of Appendix B
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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.