The DOI matches its Crossref record; 11 of the 11 references it cites were found in a registry or an index.
A modification of the Gaussian-2 approach using density functional theory
Abstract
The quadratic configuration interaction calculation in the Gaussian-2 second-order Mo/ller–Plesset perturbation theory approach, G2(MP2), is replaced by a coupled-cluster (CC) singles and doubles calculation including a perturbational estimate of the triples excitations. In addition, the self-consistent-field (SCF) and MP2 geometry optimizations and SCF frequency calculation in the G2(MP2) approach are replaced by a density functional theory geometry optimization and frequency calculation [using the Becke three parameter hybrid functional with the Lee–Yang–Parr non-local correlation functional (B3LYP)] in the proposed G2(B3LYP/MP2/CC) approach. This simplification does not affect the average absolute deviation from experiment, but decreases the maximum error compared with the G2(MP2) approach. The G2(B3LYP/MP2/CC) atomization energies are compared with those obtained using the B3LYP approach, and the G2(B3LYP/MP2/CC) model is found to be more reliable, even if the B3LYP calculations are performed using a large basis set.
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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
Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,248
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Frisch, M. J., Pople, J. A., & Binkley, J. S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447079 · Cited by 8,561
A fifth-order perturbation comparison of electron correlation theories
Raghavachari, K., Trucks, G. W., Pople, J. A., & Head-Gordon, M. (1989) · Chemical Physics Letters · doi:10.1016/s0009-2614(89)87395-6 · Cited by 8,504
Constants of diatomic molecules
Huber, K. P., & Herzberg, G. (1979) · Molecular Spectra and Molecular Structure · doi:10.1007/978-1-4757-0961-2_2 · Cited by 5,113
Pople, J. A., Head-Gordon, M., & Raghavachari, K. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453520 · Cited by 4,535
Gaussian-2 theory for molecular energies of first- and second-row compounds
Curtiss, L. A., Raghavachari, K., Trucks, G. W., & Pople, J. A. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460205 · Cited by 3,440
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
Bartlett, R. J. (1981) · Annual Review of Physical Chemistry · doi:10.1146/annurev.pc.32.100181.002043 · Cited by 2,118
Theoretical models incorporating electron correlation
Pople, J. A., Binkley, J. S., & Seeger, R. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100802 · Cited by 1,604
Concerning zero-point vibrational energy corrections to electronic energies
Grev, R. S., Janssen, C. L., & Schaefer, H. F. (1991) · The Journal of Chemical Physics · doi:10.1063/1.461680 · Cited by 301
Cited by
A Reassessment of the Bond Dissociation Energies of Peroxides. An ab Initio Study
Bach, R. D., Ayala, P. Y., & Schlegel, H. B. (1996) · Journal of the American Chemical Society · doi:10.1021/ja961838i · Cited by 309
Metadata
- Authors
- Bauschlicher, C. W., & Partridge, H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1995-08-01
- Volume
- 103
- Issue
- 5
- Pages
- 1788-1791
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2011191822
- Cited by
- 441
- References
- 11
- FWCI
- 19.53
- Type
- journal article
- Language
- en
- Open access
- closed
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