The chemisorption and dissociation of ethylene on Pt{111} from first principles
First principles density functional theory calculations have been performed for the chemisorption and dissociation of ethylene on Pt{111}, providing a direct comparison with experimental structures an...
First principles density functional theory calculations have been performed for the chemisorption and dissociation of ethylene on Pt{111}, providing a direct comparison with experimental structures an...
A fresh look at ensembles: Derivative discontinuities in density functional theory
We present a zero temperature ensemble spin density functional theory. We discuss the ensemble quantities that arise from derivative discontinuities, including the nonvanishing asymptotic potential an...
We present a zero temperature ensemble spin density functional theory. We discuss the ensemble quantities that arise from derivative discontinuities, including the nonvanishing asymptotic potential an...
Gaussian-3 theory using reduced Møller-Plesset order
J. Chem. Phys. 110, 4703 (1999); doi:10.1063/1.478385
Issue Date: 8 March 1999
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A variation of Gaussian-3 (G3) theory is presented in which the basis set extensions are obtained at the second-order Møller–Plesset level. This method, referred to as G3(MP2) theory, is assessed on 299 energies from the G2/97 test set [J. Chem. Phys. 109, 42 (1998)]. The average absolute deviation from experiment of G3(MP2) theory for the 299 energies is 1.30 kcal/mol and for the subset of 148 neutral enthalpies it is 1.18 kcal/mol. This is a significant improvement over the related G2(MP2) theory [J. Chem. Phys. 98, 1293 (1993)], which has an average absolute deviation of 1.89 kcal/mol for all 299 energies and 2.03 kcal/mol for the 148 neutral enthalpies. The corresponding average absolute deviations for full G3 theory are 1.01 and 0.94 kcal/mol, respectively. The new method provides significant savings in computational time compared to G3 theory and, also, G2(MP2) theory.©1999 American Institute of Physics.
| History: | Received 24 September 1998; accepted 23 November 1998 |
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http://link.aip.org/link/?JCPSA6/110/4703/1 |
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KEYWORDS and PACS
PERTURBATION THEORY,
ELECTRONIC STRUCTURE,
MOLECULES,
IONIZATION POTENTIAL,
ELECTRONEGATIVITY,
AFFINITY,
GO calculations,
ab initio calculations,
ionisation potential,
electron affinity,
proton affinity
- 31.15.Md
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Perturbation theory - 31.15.Ar
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations - 33.15.Ry
Molecular properties and interactions with photons Properties of molecules and molecular ions Ionization potentials, electron affinities, molecular core binding energy - 31.90.+s
Electronic structure of atoms, molecules and their ions: theory Other topics in the theory of the electronic structure of atoms, molecules, and their ions (restricted to new topics in section 31) - YEAR: 1999
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (14)
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- For reviews see, L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic press, Netherlands, 1995), p. 139;
- K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 991.
- L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
- L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
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- L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 109, 42 (1998).
- L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993).
- B. J. Smith and L. Radom,
J. Phys. Chem. 99, 6468 (1995) ;
L. A. Curtiss, P. Redfern, B. J. Smith, and L. Radom, J. Chem. Phys. 104, 5148 (1996). - J. A. Pople, N. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
- W. J. Hehre, L. Radom, J. A. Pople, P. von R. Schleyer, Ab Initio Molecular Orbital Theory (Wiley, New York, 1987).
- The G3MP2Large basis set can be downloaded from the website http://chemistry.anl.gov/compmat/g3theory.htm. The G3(MP2) total energies of the molecules and a complete tabulation of deviations with experiment are also available from this website.
- C. Moore, Natl. Bur. Stand. (U.S.) Circ 467 (1952).
- J.-P. Blaudeau (private communication).
- GAUSSIAN94, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
- K. Raghavachari (unpublished results).
