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Even-tempered Slater-type orbitals revisited: from hydrogen to krypton
Delano P Chong1, Erik van Lenthe, Stan Van Gisbergen
1Department of Chemistry, 2036 Main Mall, University of British Columbia, Vancouver, B.C., Canada V6T 1Z1. chong@chem.ubc.ca
Journal of Computational Chemistry
|April 7, 2004
Summary
New even-tempered Slater-type orbital (ET STO) basis sets offer improved atomic and molecular calculation performance. These optimized sets provide results comparable to larger basis sets at a reduced computational cost.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Theoretical Chemistry
Background:
- Even-tempered Slater-type orbital (ET STO) basis sets were introduced in 1973.
- These sets were originally developed through total atomic energy optimization.
- Advances in computational studies offer opportunities to revisit and improve existing methodologies.
Purpose of the Study:
- To re-evaluate and propose novel even-tempered Slater-type orbital (ET STO) basis sets.
- To leverage past experience and recent computational findings for basis set development.
- To assess the performance and efficiency of the newly proposed ET STO basis sets.
Main Methods:
- Development of new even-tempered Slater-type orbital (ET STO) basis sets.
- Incorporation of insights from previous research and contemporary computational studies.
- Preliminary testing using atomic and molecular calculations.
Main Results:
- The newly developed ET STO basis sets demonstrate excellent balance.
- These sets achieve performance levels nearly equivalent to very large, near-complete basis sets.
- The proposed basis sets offer significant computational cost savings.
Conclusions:
- The revisited and newly proposed ET STO basis sets are highly effective.
- These sets provide a computationally efficient alternative for accurate quantum chemical calculations.
- The findings suggest a promising direction for future basis set development in computational chemistry.