Basis Set Requirements for Sulfur Compounds in Density Functional Theory: a Comparison between Correlation-Consistent, Polarized-Consistent, and Pople-Type Basis Sets-Reference-Cited by-同舟云学术

Basis Set Requirements for Sulfur Compounds in Density Functional Theory: a Comparison between Correlation-Consistent, Polarized-Consistent, and Pople-Type Basis Sets

Published:2005-08-06 Issue:5 Volume:1 Page:900-907
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Denis Pablo A.¹

Affiliation:

1. DEQUIFIM, Facultad de Química, UDELAR, CC 1157, 11800 Montevideo, Uruguay

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct0500702

Reference39 articles.

1. Density‐functional thermochemistry. III. The role of exact exchange

2. An ab initio study on the equilibrium structure and torsional potential energy function of dinitrogen tetroxide

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

4. Assessment of Basis Set and Functional Dependencies in Density Functional Theory: Studies of Atomization and Reaction Energies

5. Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional method

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