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Truncation of the correlation consistent basis sets: extension to third-row (Ga-Kr) molecules
Benjamin Mintz1, Angela K Wilson
1Department of Chemistry, University of North Texas, Denton, TX 76203-5070, USA.
The Journal of Chemical Physics
|April 26, 2005
Summary
Basis set reduction for hydrogen-containing molecules significantly cuts computational costs. This method maintains systematic convergence, offering a cost-effective approach for computational chemistry studies.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Theoretical Chemistry
Background:
- Correlation-consistent basis sets (cc-pVnZ) are crucial for accurate quantum chemical calculations.
- Reducing basis set size is essential for lowering computational expense.
- Previous studies focused on first and second-row elements.
Purpose of the Study:
- To investigate the systematic reduction of correlation-consistent basis sets for third-row elements.
- To evaluate the impact of basis set reduction on molecular structures and energies.
- To assess cost savings and maintain systematic convergence.
Main Methods:
- Coupled cluster with singles, doubles, and quasiperturbative triple excitations [CCSD(T)] calculations were employed.
- Full and truncated correlation-consistent basis sets were utilized.
- Extrapolation to the complete basis set limit was examined.
Main Results:
- Basis set reduction was successfully applied to hydrogen-containing third-row molecules.
- Truncated basis sets showed minimal impact on structural and energy calculations.
- Significant computational cost savings were achieved.
Conclusions:
- Systematic basis set reduction is feasible for third-row elements.
- Reduced basis sets preserve the convergence properties of larger sets.
- This approach offers a practical method for reducing computational burden in quantum chemistry.