Nonempirically tuned range-separated DFT accurately predicts both fundamental and excitation gaps in DNA and RNA nucleobases

Journal of Chemical Theory and Computation

Volumn 8, Issue 8, 2012, Pages 2682-2687

  Foster, Michael E ^a   Wong, Bryan M ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84865088152     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct300420f     Document Type: Article

References (27)

1. Faber, C.; Attaccalite, C.; Olevano, V.; Runge, E.; Blase, X. First-Principles GW Calculations for DNA and RNA Nucleobases Phys. Rev. B 2011, 83, 115123
2. Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory J. Am. Chem. Soc. 2009, 131, 2818-2820
3. Stein, T.; Kronik, L.; Baer, R. Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using a Range-Separated Functional Tuned from First Principles J. Chem. Phys. 2009, 131, 244119
4. Kronik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. Excitation Gaps of Finite-Sized Systems from Optimally-Tuned Range-Separated Hybrid Functionals J. Chem. Theory Comput. 2012, 8, 1515-1531
5. Wong, B. M. Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory J. Phys. Chem. C 2009, 113, 21921-21927
6. Izmaylov, A. F.; Scuseria, G. E. Why Are Time-Dependent Density Functional Theory Excitations in Solids Equal to Band Structure Energy Gaps for Semilocal Functionals, and How Does Nonlocal Hartree-Fock-Type Exchange Introduce Excitonic Effects? J. Chem. Phys. 2008, 129, 034101
7. 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
8. Toulouse, J.; Colonna, F.; Savin, A. Long-Range-Short-Range Separation of the Electron-Electron Interaction in Density-Functional Theory Phys. Rev. A 2004, 70, 062505
9. Wong, B. M.; Cordaro, J. G. Coumarin Dyes for Dye-Sensitized Solar Cells: A Long-Range-Corrected Density Functional Study J. Chem. Phys. 2008, 129, 214703
10. Wong, B. M.; Piacenza, M.; Sala, F. D. Absorption and Fluorescence Properties of Oligothiophene Biomarkers from Long-Range-Corrected Time-Dependent Density Functional Theory Phys. Chem. Chem. Phys. 2009, 11, 4498-4508
11. Wong, B. M.; Hsieh, T. H. Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory J. Chem. Theory Comput. 2010, 6, 3704-3712
12. Kornobis, K.; Kumar, N.; Wong, B. M.; Lodowski, P.; Jaworska, M.; Andruniów, T.; Ruud, K; Kozlowski, P. M. Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods J. Phys. Chem. A 2011, 115, 1280-1292
13. Nguyen, K. A.; Day, P. N.; Pachter, R. Analytical Energy Gradients of Coulomb-Attenuated Time-Dependent Density Functional Methods for Excited States Int. J. Quantum Chem. 2010, 110, 2247-2255
14. Nguyen, K. A.; Day, P. N.; Pachter, R. The Performance and Relationship Among Range-Separated Schemes for Density Functional Theory J. Chem. Phys. 2011, 135, 074109
15. Srebro, M.; Autschbach, J. Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation J. Chem. Theory Comput. 2012, 8, 245-256
16. Srebro, M; Autschbach, J. Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient J. Phys. Chem. Lett. 2012, 3, 576-581
17. Janak, J. F. Proof that E/n=μ in Density-Functional Theory Phys. Rev. B 1978, 18, 7165-7168
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision B.01; Gaussian, Inc.: Wallingford CT, 2009.
19. Hedin, L. New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Phys. Rev. 1965, 139, A796-A823
20. Hybertsen, M. S.; Louie, S. G. Electron Correlation in Semiconductors and Insulators: Band Gaps and Quasiparticle Energies Phys. Rev. B 1986, 34, 5390-5413
21. Andersson, K.; Malmqvist, P. A.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. Second-Order Perturbation Theory with a CASSCF Reference Function J. Phys. Chem. 1990, 94, 5483-5488
22. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
23. Stanton, J. F.; Bartlett, R. J. The Equation of Motion Coupled-Cluster Method. A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition Probabilities, and Excited State Properties J. Chem. Phys. 1993, 98, 7029-7039
24. Bravaya, K. B.; Kostko, O.; Ahmed, M.; Krylov, A. I. The Effect of π -Stacking, H-Bonding, and Electrostatic Interactions on the Ionization Energies of Nucleic Acid Bases: Adenine-Adenine, Thymine-Thymine and Adenine-Thymine Dimers Phys. Chem. Chem. Phys. 2010, 12, 2292-2307
25. Bravaya, K. B.; Kostko, O.; Dolgikh, S.; Landau, A.; Ahmed, M.; Krylov, A. I. Electronic Structure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-Induced Structural Changes, and Photoelectron Spectra J. Phys. Chem. A 2010, 114, 12305-12317
26. Katan, C.; Blanchard-Desce, M.; Tretiak, S. Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation J. Chem. Theory Comput. 2010, 6, 3410-3426
27. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. Excitation Energies in Density Functional Theory: An Evaluation and a Diagnostic Test J. Chem. Phys. 2008, 128, 044118