Attenuating away the errors in inter- and intramolecular interactions from second-order Møller-plesset calculations in the small aug-cc-pVDZ basis set

Journal of Physical Chemistry Letters

Volumn 3, Issue 23, 2012, Pages 3592-3598

  Goldey, Matthew ^a,b   Head Gordon, Martin ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; BASIS SETS; COMPLETE BASIS SETS; COMPUTATIONAL COSTS; CORRELATION ENERGY; COST DIFFERENTIAL; INTRAMOLECULAR INTERACTIONS; LONG RANGE CORRELATIONS; PERTURBATION THEORY; SECOND ORDERS; SYSTEM SIZE; TEST SETS;

COSTS; HYDROGEN BONDS;

ERRORS;

EID: 84870800618     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301694b     Document Type: Article

References (76)

1. Zheng, J.; Zhao, Y.; Truhlar, D. G. Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics J. Chem. Theor. Comput. 2007, 3, 569-582
2. Goerigk, L.; Grimme, S. A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Phys. Chem. Chem. Phys. 2011, 13, 6670-6688
3. Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E. Spurious Fractional Charge on Dissociated Atoms: Pervasive and Resilient Self-Interaction Error of Common Density Functionals J. Chem. Phys. 2006, 125, 194112
4. + J. Chem. Phys. 2007, 126, 104102
5. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. Gaussian-4 Theory J. Chem. Phys. 2007, 126, 084108
6. Martin, J. M. L.; de Oliveira, G. Towards Standard Methods for Benchmark Quality Ab Initio Thermochemistry - W1 and W2 Theory J. Chem. Phys. 1999, 111, 1843-1856
7. Boese, A. D.; Oren, M.; Atasoylu, O.; Martin, J. M. L.; Kallay, M.; Gauss, J. W3 Theory: Robust Computational Thermochemistry in the kJ/mol Accuracy Range J. Chem. Phys. 2004, 120, 4129-4141
8. Tajti, A.; Szalay, P. G.; Csaszar, A. G.; Kallay, M.; Gauss, J.; Valeev, E. F.; Flowers, B. A.; Vazquez, J.; Stanton, J. F. HEAT: High Accuracy Extrapolated Ba Initio Thermochemistry J. Chem. Phys. 2004, 121, 11599-11613
9. Bomble, Y. J.; Vazquez, J.; Kallay, M.; Michauk, C.; Szalay, P. G.; Csaszar, A. G.; Gauss, J.; Stanton, J. F. High-Accuracy Extrapolated Ab Initio Thermochemistry. II. Minor Improvements to the Protocol and a Vital Simplification J. Chem. Phys. 2006, 125, 064108
10. Harding, M. E.; Vazquez, J.; Ruscic, B.; Wilson, A. K.; Gauss, J.; Stanton, J. F. High-Accuracy Extrapolated Ab Initio Thermochemistry. III. Additional Improvements and Overview J. Chem. Phys. 2008, 128, 114111
11. Adler, T. B.; Werner, H.-J.; Manby, F. R. Local Explicitly Correlated Second-Order Perturbation Theory for the Accurate Treatment of Large Molecules J. Chem. Phys. 2009, 130
12. Adler, T. B.; Werner, H.-J. Local Explicitly Correlated Coupled-Cluster Methods: Efficient Removal of the Basis Set Incompleteness and Domain Errors. J. Chem. Phys. 2009, 130.
13. Gordon, M.; Truhlar, D. Scaling All Correlation-Energy in Perturbation-Theory Calculations of Bond-Energies and Barrier Heights J. Am. Chem. Soc. 1986, 108, 5412-5419
14. Fast, P. L.; Corchado, J.; Sanchez, M. L.; Truhlar, D. G. Optimized Parameters for Scaling Correlation Energy J. Phys. Chem. A 1999, 103, 3139-3143
15. Grimme, S. Improved Second-Order Møller-Plesset Perturbation Theory by Separate Scaling of Parallel- and Antiparallel-Spin Pair Correlation Energies J. Chem. Phys. 2003, 118, 9095-9102
16. Jung, Y.; Lochan, R. C.; Dutoi, A. D.; Head-Gordon, M. Scaled Opposite-Spin Second Order Møller-Plesset Correlation Energy: An Economical Electronic Structure Method J. Chem. Phys. 2004, 121, 9793-9802
17. Lochan, R. C.; Shao, Y.; Head-Gordon, M. Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory J. Chem. Theor. Comput. 2007, 3, 988-1003
18. Aquilante, F.; Pedersen, T. B. Quartic Scaling Evaluation of Canonical Scaled Opposite Spin Second-Order Møller-Plesset Correlation Energy Using Cholesky Decompositions Chem. Phys. Lett. 2007, 449, 354-357
19. Grimme, S. Semiempirical Hybrid Density Functional with Perturbative Second-Order Correlation J. Chem. Phys. 2006, 124, 034108
20. Zhang, Y.; Xu, X.; Goddard, W. A. Doubly Hybrid Density Functional for Accurate Descriptions of Nonbonded Interactions, Thermochemistry, and Thermochemical Kinetics Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 4963-4968
21. Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Double-Hybrid Density Functionals J. Chem. Phys. 2009, 131, 174105
22. DiStasio, R. A., Jr.; Head-Gordon, M. Optimized Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory for Intermolecular Interaction Energies Mol. Phys. 2007, 105, 1073-1083
23. Riley, K. E.; Platts, J. A.; Rezac, J.; Hobza, P.; Hill, J. G. Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions J. Phys. Chem. A 2012, 116, 4159-4169
24. Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs Phys. Chem. Chem. Phys. 2006, 8, 1985-1993
25. Cybulski, S. M.; Lytle, M. L. The Origin of Deficiency of the Supermolecule Second-Order Møller-Plesset Approach for Evaluating Interaction Energies J. Chem. Phys. 2007, 127, 141102
26. Szabo, A.; Ostlund, N. S. The Correlation Energy in the Random Phase Approximation: Intermolecular Forces Between Closed-Shell Systems J. Chem. Phys. 1977, 67, 4351-4360
27. Tkatchenko, A.; DiStasio, R. A., Jr.; Head-Gordon, M.; Scheffler, M. Dispersion-Corrected Møller-Plesset Second-Order Perturbation Theory J. Chem. Phys. 2009, 131, 094106
28. Tkatchenko, A.; Scheffler, M. Accurate Molecular van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005
29. Hesselmann, A. Improved Supermolecular Second Order Møller-Plesset Intermolecular Interaction Energies Using Time-Dependent Density Functional Response Theory J. Chem. Phys. 2008, 128, 144112
30. Pitoňák, M.; Heßelmann, A. Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory J. Chem. Theory Comput. 2010, 6, 168-178
31. Klopper, W.; Bak, K. L.; Jørgensen, P.; Olsen, J.; Helgaker, T. Highly Accurate Calculations of Molecular Electronic Structure J. Phys. B: At. Mol. Opt. 1999, 32, R103
32. Distasio, R. A.; Steele, R. P.; Rhee, Y. M.; Shao, Y.; Head-Gordon, M. An Improved Algorithm for Analytical Gradient Evaluation in Resolution-of-the- Identity Second-Order Møller-Plesset Perturbation Theory: Application to Alanine Tetrapeptide Conformational Analysis J. Comput. Chem. 2007, 28, 839-856
33. Klopper, W.; Manby, F. R.; Ten-No, S.; Valeev, E. F. R12 Methods in Explicitly Correlated Molecular Electronic Structure Theory Int. Rev. Phys. Chem. 2006, 25, 427-468
34. 2S J. Phys. Chem. A 2009, 113, 10146-10159
35. Van Mourik, T. Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface J. Phys. Chem. A 2008, 112, 11017-11020
36. Boys, S.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
37. Lee, A. M.; Taylor, S. W.; Dombroski, J. P.; Gill, P. M. W. Optimal Partition of the Coulomb Operator Phys. Rev. A 1997, 55, 3233-3235
38. Gill, P. M. A New Expansion of the Coulomb Interaction Chem. Phys. Lett. 1997, 270, 193-195
39. Dombroski, J. P.; Taylor, S. W.; Gill, P. M. W. KWIK: Coulomb Energies in O(N) Work J. Phys. Chem. 1996, 100, 6272-6276
40. Toulouse, J.; Colonna, F.; Savin, A. Long-Range21short-Range Separation of the Electron-Electron Interaction in Density-Functional Theory Phys. Rev. A 2004, 70, 062505
41. Toulouse, J.; Savin, A.; Flad, H.-J. Short-Range Exchange-Correlation Energy of a Uniform Electron Gas with Modified Electron-Electron Interaction Int. J. Quantum Chem. 2004, 100, 1047-1056
42. Sharkas, K.; Toulouse, J.; Savin, A. Double-Hybrid Density-Functional Theory Made Rigorous J. Chem. Phys. 2011, 134, 064113
43. Gori-Giorgi, P.; Savin, A. Properties of Short-Range and Long-Range Correlation Energy Density Functionals from Electron-Electron Coalescence Phys. Rev. A 2006, 73, 032506
44. Gill, P. M. W.; Adamson, R. D.; Pople, J. A. Coulomb-Attenuated Exchange Energy Density Functionals Mol. Phys. 1996, 88, 1005-1009
45. Yanai, T.; Tew, D. P.; Handy, N. C. A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) Chem. Phys. Lett. 2004, 393, 51-57
46. Peach, M. J. G.; Cohen, A. J.; Tozer, D. J. Influence of Coulomb-Attenuation on Exchange-Correlation Functional Quality Phys. Chem. Chem. Phys. 2006, 8, 4543-4549
47. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error J. Chem. Phys. 2007, 126, 191109
48. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. A Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals J. Chem. Phys. 2001, 115, 3540-3544
49. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. A Long-Range-Corrected Time-Dependent Density Functional Theory J. Chem. Phys. 2004, 120, 8425-8433
50. Song, J.-W.; Peng, D.; Hirao, K. A Semiempirical Long-Range Corrected Exchange Correlation Functional Including a Short-Range Gaussian Attenuation (LCgau-B97) J. Comput. Chem. 2011, 32, 3269-3275
51. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
52. Weintraub, E.; Henderson, T. M.; Scuseria, G. E. Long-Range-Corrected Hybrids Based on a New Model Exchange Hole J. Chem. Theory Comput. 2009, 5, 754-762
53. Janesko, B. G.; Henderson, T. M.; Scuseria, G. E. Screened Hybrid Density Functionals for Solid-State Chemistry and Physics Phys. Chem. Chem. Phys. 2009, 11, 443-454
54. Haunschild, R.; Scuseria, G. E. Range-Separated Local Hybrids J. Chem. Phys. 2010, 132, 224106
55. Peverati, R.; Truhlar, D. G. Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation J. Phys. Chem. Lett. 2011, 2, 2810-2817
56. Adamson, R. D.; Dombroski, J. P.; Gill, P. M. Chemistry without Coulomb Tails Chem. Phys. Lett. 1996, 254, 329-336
57. Lochan, R. C.; Jung, Y.; Head-Gordon, M. Scaled Opposite Spin Second Order Møller-Plesset Theory with Improved Physical Description of Long-Range Dispersion Interactions J. Phys. Chem. A 2005, 109, 7598-7605
58. Dutoi, A. D.; Head-Gordon, M. A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals J. Phys. Chem. A 2008, 112, 2110-2119
59. Thom H. Dunning, J. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
60. Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
61. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
62. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104
63. Becke, A. D.; Johnson, E. R. Exchange-Hole Dipole Moment and the Dispersion Interaction Revisited J. Chem. Phys. 2007, 127, 154108
64. Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, R. A., Jr; Lochan, R. C.; Wang, T.; Beran, G. J.; Besley, N. A. Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
65. Řezáč, J.; Riley, K. E.; Hobza, P. S66: A Well-Balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures J. Chem. Theory Comput. 2011, 7, 2427-2438
66. Řezáč, J.; Jurecka, P.; Riley, K. E.; Cerny, J.; Valdes, H.; Pluhackova, K.; Berka, K.; Řezáč, T.; Pitoňák, M.; Vondrasek, J.; Hobza, P. Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples Collect. Czech. Chem. Commun. 2008, 73, 1261-1270
67. Jurečka, P.; Šponer, J.; Cerný, J.; Hobza, P. Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs Phys. Chem. Chem. Phys. 2006, 8, 1985-1993
68. Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. Basis Set Consistent Revision of the S22 Test Set of Noncovalent Interaction Energies J. Chem. Phys. 2010, 132, 144104
69. Podeszwa, R.; Patkowski, K.; Szalewicz, K. Improved Interaction Energy Benchmarks for Dimers of Biological Relevance Phys. Chem. Chem. Phys. 2010, 12, 5974-5979
70. Marshall, M. S.; Burns, L. A.; Sherrill, C. D. Basis Set Convergence of the Coupled-Cluster Correction, δ MP2 CCSD(T): Best Practices for Benchmarking Non-covalent Interactions and the Attendant Revision of the S22, NBC10, HBC6, and HSG Databases J. Chem. Phys. 2011, 135, 194102
71. Kruse, H.; Grimme, S. A Geometrical Correction for the Inter- and Intra-molecular Basis Set Superposition Error in Hartree-Fock and Density Functional Theory Calculations for Large Systems J. Chem. Phys. 2012, 136, 154101
72. Valdes, H.; Pluhackova, K.; Pitoňák, M.; Řezáč, J.; Hobza, P. Benchmark Database on Isolated Small Peptides Containing an Aromatic Side Chain: Comparison Between Wave Function and Density Functional Theory Methods and Empirical Force Field Phys. Chem. Chem. Phys. 2008, 10, 2747-2757
73. Zhao, Y.; Truhlar, D. The M06 suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-class Functionals and 12 Other Functionals Theor. Chim. Acta 2008, 120, 215-241
74. Beachy, M. D.; Chasman, D.; Murphy, R. B.; Halgren, T. A.; Friesner, R. A. Accurate Ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields J. Am. Chem. Soc. 1997, 119, 5908-5920
75. DiStasio, R. A.; Jung, Y.; Head-Gordon, M. A Resolution-of-the-Identity Implementation of the Local Triatomics-in-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies J. Chem. Theory Comput. 2005, 1, 862-876
76. Gráfová, L.; Pitoňák, M.; Řezáč, J.; Hobza, P. Comparative Study of SelectedWave Function and Density Functional Methods for Noncovalent Interaction Energies for S22 Data Set J. Chem. Theory Comput. 2010, 6, 2365-2376