What question did this study set out to answer?

To develop compact, systematic Gaussian basis sets optimized specifically for recovering electron correlation energy in hydrogen and first-row atoms from boron to neon.

January 15, 1989The Journal of Chemical Physics

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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To develop compact, systematic Gaussian basis sets optimized specifically for recovering electron correlation energy in hydrogen and first-row atoms from boron to neon.
Optimized primitive Gaussian function exponents in correlated atomic calculations, benchmarked initially on the oxygen atom.
Grouped correlating functions systematically according to their incremental energy lowerings to construct hierarchical correlation consistent basis sets.
Evaluated the efficiency and correlation energy recovery of the generated sets relative to atomic natural orbital (ANO) sets in atomic and molecular calculations.
The [5s4p3d2f1g] correlation consistent sets consistently recovered 99% of the correlation energy obtained by ANO sets, using 50% fewer primitive functions and half the polarization functions.
The generated sets captured an estimated 94% to 97% of the total (HF+1+2) correlation energy for the atoms boron through neon.

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Implication

Computational study demonstrates efficient electron correlation recovery across light atoms, indicating high accuracy with reduced basis set sizes.

Cite This Study

Thom H. Dunning (1989) studied this question.

synapsesocial.com/papers/69d6c16ffca0359822aa8400 https://doi.org/10.1063/1.456153

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Implication

Computational study demonstrates efficient electron correlation recovery across light atoms, indicating high accuracy with reduced basis set sizes.

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Key Points

Discussion

Implication

Cite This Study

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Key Points

Discussion

Implication

Cite This Study

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