The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
A complete basis set model chemistry. VII. Use of the minimum population localization method
Abstract
It is shown that localization is necessary to preserve size consistency in nonlinear extrapolations of molecular energies. We demonstrate that the unphysical behavior of Mulliken populations obtained from extended basis set wave functions can lead to incomplete localization of orbitals by the Pipek–Mezey population localization method, and introduce a modification to correct this problem. The new localization procedure, called minimum population localization, is incorporated into the CBS-QB3 and the new CBS-4M model chemistries, and their performance is assessed on the G2/97 test set. The errors found for CBS-QB3 are comparable with those for the G3 and G3(MP2) (mean absolute deviation of 1.10, 0.94, and 1.21 kcal/mol, respectively, on the G2/97 test set). The CBS-4M is less accurate than the other models (mean absolute deviation of 3.26 kcal/mol on the G2/97 test set), but can be applied to much larger systems. The modified localization method resolves several problem cases found with CBS-4 and improves the reliability of CBS-QB3.
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Cites
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
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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
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
Montgomery, J. A., Frisch, M. J., Ochterski, J. W., & Petersson, G. A. (1999) · The Journal of Chemical Physics · doi:10.1063/1.477924 · Cited by 2,725
Self-citationCurtiss, L. A., Raghavachari, K., Redfern, P. C., & Pople, J. A. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473182 · Cited by 2,130
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Gaussian-3 theory using density functional geometries and zero-point energies
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A complete basis set model chemistry. V. Extensions to six or more heavy atoms
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Gaussian-3 theory using reduced Mo/ller-Plesset order
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Cited by
Curtiss, L. A., Redfern, P. C., & Raghavachari, K. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2436888 · Cited by 2,115
Quantum chemistry structures and properties of 134 kilo molecules
Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2014) · Scientific Data · doi:10.1038/sdata.2014.22 · Cited by 1,966
Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations
Rienstra-Kiracofe, J. C., Tschumper, G. S., Schaefer, H. F., Nandi, S., & Ellison, G. B. (2002) · Chemical Reviews · doi:10.1021/cr990044u · Cited by 1,258
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
Burke, U., Somers, K. P., O’Toole, P., Zinner, C. M., Marquet, N., Bourque, G., Petersen, E. L., Metcalfe, W. K., Serinyel, Z., & Curran, H. J. (2015) · Combustion and Flame · doi:10.1016/j.combustflame.2014.08.014 · Cited by 466
Metadata
- Authors
- Montgomery, J. A., Frisch, M. J., Ochterski, J. W., & Petersson, G. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-04-15
- Volume
- 112
- Issue
- 15
- Pages
- 6532-6542
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1994372519
- Cited by
- 1,926
- References
- 16
- FWCI
- 10.91
- Type
- journal article
- Language
- en
- Open access
- closed
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