Accurate modeling of organic molecular crystals by dispersion-corrected density functional tight binding (DFTB)

Journal of Physical Chemistry Letters

Volumn 5, Issue 11, 2014, Pages 1785-1789

  Brandenburg, Jan Gerit ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

dispersion correction; noncovalent interaction; organic crystals; semiempirical MO; tight binding

Indexed keywords

IONS;

DISPERSION CORRECTION; NON-COVALENT INTERACTION; ORGANIC CRYSTAL; SEMI-EMPIRICAL; TIGHT BINDING;

DISPERSIONS;

EID: 84902097258     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz500755u     Document Type: Article

References (47)

1. Cruz-Cabeza, A. J.; Bernstein, J. Conformational Polymorphism Chem. Rev. 2014, 114, 2170-2191
2. Nanda, K.; Beran, G. Prediction of Organic Molecular Crystal Geometries from MP2-Level Fragment Quantum Mechanical/Molecular Mechanical Calculations J. Chem. Phys. 2012, 138, 174106
3. Brandenburg, J. G.; Grimme, S. Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction Top. Curr. Chem. 2013, 345, 1-23
4. Woodley, S. M.; Catlow, R. Crystal Structure Prediction from First Principles Nat. Mater. 2008, 7, 937-964
5. Beran, G. J. O.; Wen, S.; Nand, K.; Huang, Y.; Heit, Y. Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods Top. Curr. Chem. 2013, 345, 59-93
6. Pantelides, C. C.; Adjiman, C. S.; Kazantsev, A. V. General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules Top. Curr. Chem. 2014, 345, 25-58
7. Oganov, A. R. Modern Methods of Crystal Structure Prediction; Wiley-VCH: Berlin, 2010.
8. Stone, A. J. The Theory of Intermolecular Forces; Oxford University Press: Oxford, U.K., 1997.
9. Grimme, S. Density Functional Theory with London Dispersion Corrections WIREs Comput. Mol. Sci. 2011, 1, 211-228
10. Goerigk, L.; Grimme, S. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2011, 7, 291-309
11. Risthaus, T.; Grimme, S. Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes J. Chem. Theory Comput. 2013, 9, 1580-1591
12. Sure, R.; Antony, J.; Grimme, S. Blind Prediction of Binding Affinities for Charged Supramolecular Host-Guest Systems: Achievements and Shortcomings of DFT-D3 J. Phys. Chem. B 2014, 118, 3431-3440
13. Moellmann, J.; Grimme, S. A DFT-D3 Study of Some Molecular Crystals J. Phys. Chem. A 2014, 118, 7615-7621
14. Reilly, A. M.; Tkatchenko, A. Seamless and Accurate Modeling of Organic Molecular Materials J. Phys. Chem. Lett. 2013, 4, 1028
15. Reilly, A. M.; Tkatchenko, A. Understanding the Role of Vibrations, Exact Exchange, and Many-Body van der Waals Interactions in the Cohesive Properties of Molecular Crystals J. Chem. Phys. 2013, 139, 024705
16. Otero-de-la-Roza, A.; Johnson, E. R. A Benchmark for Non-Covalent Interactions in Solids J. Chem. Phys. 2012, 137, 054103
17. Beran, G. J. O.; Nanda, K. Predicting Organic Crystal Lattice Energies with Chemical Accuracy J. Phys. Chem. Lett. 2010, 1, 3480-3487
18. Bardwell, D. A.; Adjiman, C. S.; Arnautova, Y. A.; Bartashevich, E.; Boerrigter, S. X. M.; Braun, D. E.; Cruz-Cabeza, A. J.; Day, G. M.; Della Valle, R. G.; Desiraju, G. R.; van Eijck, B. P.; Facelli, J. C.; Ferraro, M. B.; Grillo, D.; Habgood, M. Towards Crystal Structure Prediction of Complex Organic Compounds - A Report on the Fifth Blind Test Acta Crystallogr., Sect. B 2011, 67, 535-551
19. Neumann, M. A.; Leusen, F. J. J.; Kendrick, J. A Major Advance in Crystal Structure Prediction Angew. Chem., Int. Ed. 2008, 47, 2427-2430
20. Kruse, H.; Grimme, S. A Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Hartree-Fock and Density Functional Theory Calculations for Large Systems J. Chem. Phys. 2012, 136, 154101
21. Sure, R.; Grimme, S. Corrected Small Basis Set Hartree-Fock Method for Large Systems J. Comput. Chem. 2013, 34, 1672-1685
22. Brandenburg, J. G.; Alessio, M.; Civalleri, B.; Peintinger, M. F.; Bredow, T.; Grimme, S. Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations J. Phys. Chem. A 2013, 117, 9282-9292
23. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties Phys. Rev. B 1998, 58, 7260-7268
24. Aradi, B.; Hourahine, B.; Frauenheim, T. DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method J. Phys. Chem. A 2007, 111, 5678-5684
25. Elstner, M. SCC-DFTB: What Is the Proper Degree of Self-Consistency? J. Phys. Chem. A 2007, 111, 5614-5621
26. Elstner, M. The SCC-DFTB Method and Its Application to Biological Systems Theor. Chem. Acc. 2006, 116, 316-325
27. Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. Hydrogen Bonding and Stacking Interactions of Nucleic Acid Base Pairs: A Density-Functional-Theory Based Treatment J. Chem. Phys. 2001, 114, 5149-5155
28. 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
29. Johnson, E. R.; Becke, A. D. A Post-Hartree-Fock Model of Intermolecular Interactions: Inclusion of Higher-Order Corrections J. Chem. Phys. 2006, 124, 174104
30. Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465
31. Casimir, H. B. G.; Polder, D. The Influence of Retardation on the London-van der Waals Forces Phys. Rev. 1948, 73, 360-372
32. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. A Density Functional Theory Study of Frequency-Dependent Polarizabilities and Van der Waals Dispersion Coefficients for Polyatomic Molecules J. Chem. Phys. 1995, 103, 9347-9354
33. Vydrov, O. A.; Van Voorhis, T. Nonlocal van der Waals Density Functional: The Simpler the Better J. Chem. Phys. 2010, 133, 244103
34. Becke, A. D.; Johnson, E. R. Exchange-Hole Dipole Moment and the Dispersion Interaction J. Chem. Phys. 2005, 123, 154101
35. 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
36. Goerigk, L.; Kruse, H.; Grimme, S. Benchmarking Density Functional Methods against the S66 and S66 × 8 Datasets for Non-Covalent Interactions ChemPhysChem 2011, 12, 3421-3433
37. Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements J. Mol. Model. 2007, 13, 1173
38. Jurečka, P.; Šponer, 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
39. Řezáč, J.; Riley, K. E.; Hobza, P. Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules J. Chem. Theory Comput. 2012, 8, 4285-4292
40. Sedlak, R.; Janowski, T.; Pitoňák, M.; Řezá č, J.; Pulay, P.; Hobza, P. Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes J. Chem. Theory Comput. 2013, 9, 3364-3374
41. Grimme, S. Supramolecular Binding Thermodynamics by Dispersion Corrected Density Functional Theory Chem.-Eur. J. 2012, 18, 9955-9964
42. Korth, M. Empirical Hydrogen-Bond Potential Functions-An Old Hat Reconditioned ChemPhysChem 2011, 12, 3131-3142
43. Korth, M. Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields J. Chem. Theory Comput. 2010, 6, 3808-3816
44. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
45. Grimme, S. Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules Angew. Chem., Int. Ed. 2013, 52, 6306-6312
46. Grimme, S. ANCOPT: Approximate Normal Coordinate Rational Function Optimization; University of Bonn: Bonn, Germany, 2014.
47. Eckert, F.; Pulay, P.; Werner, H.-J. Ab Initio Geometry Optimization for Large Molecules J. Comput. Chem. 1997, 18, 1473-1483