The DOI matches its Crossref record; 38 of the 38 references it cites were found in a registry or an index.
Gaussian-4 theory
Open accessAbstract
The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing first- (Li–F), second- (Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is presented. This theoretical procedure is the fourth in the Gaussian-n series of quantum chemical methods based on a sequence of single point energy calculations. The G4 theory modifies the Gaussian-3 (G3) theory in five ways. First, an extrapolation procedure is used to obtain the Hartree-Fock limit for inclusion in the total energy calculation. Second, the d-polarization sets are increased to 3d on the first-row atoms and to 4d on the second-row atoms, with reoptimization of the exponents for the latter. Third, the QCISD(T) method is replaced by the CCSD(T) method for the highest level of correlation treatment. Fourth, optimized geometries and zero-point energies are obtained with the B3LYP density functional. Fifth, two new higher level corrections are added to account for deficiencies in the energy calculations. The new method is assessed on the 454 experimental energies in the G3∕05 test set [L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 123, 124107 (2005)], and the average absolute deviation from experiment shows significant improvement from 1.13kcal∕mol (G3 theory) to 0.83kcal∕mol (G4 theory). The largest improvement is found for 79 nonhydrogen systems (2.10kcal∕mol for G3 versus 1.13kcal∕mol for G4). The contributions of the new features to this improvement are analyzed and the performance on different types of energies is discussed.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
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Self-citationGaussian-3 (G3) theory for molecules containing first and second-row atoms
Curtiss, L. A., Raghavachari, K., Redfern, P. C., Rassolov, V., & Pople, J. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477422 · Cited by 2,865
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Self-citationA complete basis set model chemistry. VII. Use of the minimum population localization method
Montgomery, J. A., Frisch, M. J., Ochterski, J. W., & Petersson, G. A. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481224 · Cited by 1,926
Gaussian-3 theory using density functional geometries and zero-point energies
Baboul, A. G., Curtiss, L. A., Redfern, P. C., & Raghavachari, K. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478676 · Cited by 1,750
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Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2014) · Scientific Data · doi:10.1038/sdata.2014.22 · Cited by 1,966
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00099 · Cited by 911
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Brandenburg, J. G., Bannwarth, C., Hansen, A., & Grimme, S. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5012601 · Cited by 760
Computational electrochemistry: prediction of liquid-phase reduction potentials
Marenich, A. V., Ho, J., Coote, M. L., Cramer, C. J., & Truhlar, D. G. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp01572j · Cited by 508
Quantitative quantum chemistry
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Metadata
- Authors
- Curtiss, L. A., Redfern, P. C., & Raghavachari, K.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-02-28
- Volume
- 126
- Issue
- 8
- Pages
- 084108-084108
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2075711588
- Cited by
- 2,115
- References
- 38
- FWCI
- 28.31
- Type
- journal article
- Language
- en
- Open access
- bronze
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