Serially improved GTOs for molecular applications (SIGMA): Basis sets from H to Ne

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Theoretical Chemistry

Background:

• Gaussian basis sets are fundamental in computational chemistry for approximating molecular wavefunctions.
• Existing basis sets, like Dunning's, have established performance but ongoing development is crucial.

Purpose of the Study:

• To introduce and evaluate a novel approach for generating Gaussian basis sets, termed SIGMA basis sets.
• To assess the performance of SIGMA basis sets for atoms H to Ne across various sizes (DZ to QZ).

Main Methods:

• Developed a new methodology for Gaussian basis set generation.
• Calculated SIGMA basis sets with varying sizes (DZ to QZ) and compared their contraction treatment to Dunning's.
• Evaluated basis set performance using atomic and molecular calculations.

Main Results:

• SIGMA basis sets demonstrated suitability for atomic and molecular calculations.
• Performance analysis included total, correlation, and atomization energies, equilibrium distances, and vibrational frequencies.
• Results were benchmarked against Dunning and other basis sets at multiple computational levels.

Conclusions:

• The new SIGMA basis sets provide accurate results for atomic and molecular properties.
• SIGMA basis sets, including augmented versions, are effective alternatives for computational chemistry applications.