On the choice of the ab initio level of theory for potential energy surface developments

Journal of Physical Chemistry A

Volumn 118, Issue 3, 2014, Pages 646-654

  Czakó, Gábor ^a   Szabó, István ^a   Telekes, Hajnalka ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

CONFIGURATION SPACE; CORRELATION CONSISTENT BASIS SETS; HARTREE-FOCK AND MP2; POLYATOMIC REACTIONS; PRACTICAL GUIDANCE; REACTION DYNAMICS; RELATIVE ENERGIES; SCALAR-RELATIVISTIC EFFECTS;

CHLORINE; ERRORS; FLUORINE; POTENTIAL ENERGY SURFACES;

QUANTUM CHEMISTRY;

EID: 84893058386     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp411652u     Document Type: Article

References (35)

1. Braams, B. J.; Bowman, J. M. Permutationally Invariant Potential Energy Surfaces in High Dimensionality Int. Rev. Phys. Chem. 2009, 28, 577-606
2. Bowman, J. M.; Czakó, G.; Fu, B. High-Dimensional Ab Initio Potential Energy Surfaces for Reaction Dynamics Calculations Phys. Chem. Chem. Phys. 2011, 13, 8094-8111
3. Collins, M. A. Molecular Potential-Energy Surfaces for Chemical Reaction Dynamics Theor. Chem. Acc. 2002, 108, 313-324
4. Dawes, R.; Passalacqua, A.; Wagner, A. F.; Sewell, T. D.; Minkoff, M.; Thompson, D. L. Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Using Classical Trajectories to Explore Configuration Space J. Chem. Phys. 2009, 130, 144107
5. 2O + H Reaction Using Neural Networks J. Chem. Phys. 2013, 138, 154301
6. 2O J. Chem. Phys. 2013, 139, 074302
7. Patrício, M.; Santos, J. L.; Patrício, F.; Varandas, A. J. C. Roadmap to Spline-Fitting Potentials in High Dimensions J. Math. Chem. 2013, 51, 1729-1746
8. 3 Reaction J. Chem. Phys. 2009, 130, 084301
9. Czakó, G.; Bowman, J. M. Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface Science 2011, 334, 343-346
10. CH = 0, 1) Reactions on an Accurate Ab Initio Potential Energy Surface Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 7997-8001
11. 3 Reaction Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 12782-12785
12. N2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms J. Phys. Chem. A 2012, 116, 3061-3080
13. N2 Reaction on a Chemically Accurate Potential Energy Surface Chem. Sci. 2013, 4, 4362-4370
14. Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622
15. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A Fifth-Order Perturbation Comparison of Electron Correlation Theories Chem. Phys. Lett. 1989, 157, 479-483
16. Werner, H.-J.; Adler, T. B.; Manby, F. R. General Orbital Invariant MP2-F12 Theory J. Chem. Phys. 2007, 126, 164102
17. Adler, T. B.; Knizia, G.; Werner, H.-J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127, 221106
18. Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
19. Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-Valence Basis Sets for Boron Through Neon J. Chem. Phys. 1995, 103, 4572-4585
20. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; et al. Molpro, version 2012.1, a package of ab initio programs; see http://www.molpro.net.
21. Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks J. Chem. Phys. 2009, 130, 054104
22. Peterson, K. A.; Adler, T. B.; Werner, H.-J. Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar J. Chem. Phys. 2008, 128, 084102
23. Hill, J. G.; Mazumder, S.; Peterson, K. A. Correlation Consistent Basis Sets for Molecular Core-Valence Effects with Explicitly Correlated Wave Functions: The Atoms B-Ne and Al-Ar J. Chem. Phys. 2010, 132, 054108
24. Allen, W. D.; East, A. L. L.; Császár, A. G. In Structures and Conformations of Non-Rigid Molecules, Laane, J.; Dakkouri, M.; van der Veken, B.; Oberhammer, H., Eds.; Kluwer: Dordrecht, The Netherlands, 1993; p 343.
25. Császár, A. G.; Allen, W. D.; Schaefer, H. F. In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes J. Chem. Phys. 1998, 108, 9751-9764 (Pubitemid 128598659)
26. Douglas, M.; Kroll, N. M. Quantum Electrodynamical Corrections to the Fine Structure of Helium Ann. Phys. 1974, 82, 89-155
27. MRCC, a quantum chemical program suite written by Kállay, M.; Rolik, Z.; Ladjánszki, I.; Szegedy, L.; Ladóczki, B.; Csontos, J.; Kornis, B.; Rolik, Z.; Kállay, M. A General-Order Local Coupled-Cluster Method Based on the Cluster-in-Molecule Approach. J. Chem. Phys. 2011, 135, 104111 as well as: www.mrcc.hu.
28. Karton, A.; Martin, J. M. L. Comment on: "Estimating the Hartree-Fock Limit from Finite Basis Set Calculations" [Jensen F (2005) Theor Chem Acc 113:267] Theor. Chem. Acc. 2006, 115, 330-333 (Pubitemid 43542954)
29. Klopper, W.; Kutzelnigg, W. Gaussian Basis Sets and the Nuclear Cusp Problem J. Mol. Struct. (THEOCHEM) 1986, 135, 339-356
30. Tasi, G.; Császár, A. G. Hartree-Fock-Limit Energies and Structures with a Few Dozen Distributed Gaussians Chem. Phys. Lett. 2007, 438, 139-143 (Pubitemid 46466738)
31. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. Basis-Set Convergence of Correlated Calculations on Water J. Chem. Phys. 1997, 106, 9639-9646 (Pubitemid 127635327)
32. 2 and Small Hydrocarbons J. Chem. Phys. 2010, 133, 184102
33. 3 Reaction J. Chem. Phys. 2013, 138, 134301
34. Lee, T. J.; Taylor, P. R. A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods Int. J. Quantum Chem. 1989, S23, 199-207
35. Berning, A.; Schweizer, M.; Werner, H.-J.; Knowles, P. J.; Palmieri, P. Spin-Orbit Matrix Elements for Internally Contracted Multireference Configuration Interaction Wavefunctions Mol. Phys. 2000, 98, 1823-1833 (Pubitemid 35381929)