An examination of density functional theories on isomerization energy calculations of organic molecules

Theoretical Chemistry Accounts

Volumn 130, Issue 4-6, 2011, Pages 851-857

  Song, Jong Won ^a,b   Tsuneda, Takao ^b,c   Sato, Takeshi ^a   Hirao, Kimihiko ^b,c  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c RIKEN   (Japan)

Author keywords

Density functional theory (DFT); Isomerization energy; Long range correction (LC)

Indexed keywords

EID: 81855221793     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0997-6     Document Type: Article

References (36)

1. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140(4A): 1133.
2. Kamiya M, Sekino H, Tsuneda T, Hirao K (2005) Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method. J Chem Phys 122(23): 234111, doi: 10. 1063/1. 1935514.
3. Song J-W, Watson MA, Sekino H, Hirao K (2008) Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals. J Chem Phys 129(2): 024117, doi: 10. 1063/1. 2936830.
4. Kamiya M, Tsuneda T, Hirao K (2002) A density functional study of van der Waals interactions. J Chem Phys 117(13): 6010, doi: 10. 1063/1. 1501132.
5. Sato T, Tsuneda T, Hirao K (2005) van der Waals interactions studied by density functional theory. Mol Phys 103(6-8): 1151-1164. doi: 10. 1080/00268970412331333474.
6. Tawada Y, Tsuneda T, Yanagisawa S, Yanai T, Hirao K (2004) A long-range-corrected time-dependent density functional theory. J Chem Phys 120(18): 8425, doi: 10. 1063/1. 1688752.
7. Savin A (1996) In: Seminario jm (ed) Recent developments and applications of modern density functional theory. Elsevier, Amsterdam, p 327.
8. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) A long-range correction scheme for generalized-gradient-approximation exchange functionals. J Chem Phys 115(8): 3540, doi: 10. 1063/1. 1383587.
9. Song J-W, Hirosawa T, Tsuneda T, Hirao K (2007) Long-range corrected density functional calculations of chemical reactions: redetermination of parameter. J Chem Phys 126(15): 154105, doi: 10. 1063/1. 2721532.
10. Tsuneda T, Song J-W, Suzuki S, Hirao K (2010) On Koopmans' theorem in density functional theory. J Chem Phys 133(17): 174101, doi: 10. 1063/1. 3491272.
11. Yanai T, Tew DP, Handy NC (2004) A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 393(1-3): 51-57. doi: 10. 1016/j. cplett. 2004. 06. 011.
12. Vydrov OA, Scuseria GE (2006) Assessment of a long-range corrected hybrid functional. J Chem Phys 125(23): 234109, doi: 10. 1063/1. 2409292.
13. Song J-W, Tokura S, Sato T, Watson MA, Hirao K (2007) An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP). J Chem Phys 127(15): 154109, doi: 10. 1063/1. 2790017.
14. Song J-W, Tokura S, Sato T, Watson MA, Hirao K (2009) Erratum: "An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)" [J. Chem. Phys. 127, 154109 (2007)]. J Chem Phys 131(5): 059901(E), doi: 10. 1063/1. 3202436.
15. Cohen AJ, Mori-Sánchez P, Yang W (2007) Development of exchange-correlation functionals with minimal many-electron self-interaction error. J Chem Phys 126(19): 191109, doi: 10. 1063/1. 2741248.
16. Chai J-D, Head-Gordon M (2008) Systematic optimization of long-range corrected hybrid density functionals. J Chem Phys 128(8): 084106, doi: 10. 1063/1. 2834918.
17. Livshits E, Baer R (2007) A well-tempered density functional theory of electrons in molecules. Phys Chem Chem Phys 9(23): 2932, doi: 10. 1039/b617919c.
18. Song J-W, Watson MA, Nakata A, Hirao K (2008) Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP). J Chem Phys 129(18): 184113, doi: 10. 1063/1. 3010372.
19. Wodrich MD, Corminboeuf C, Schleyer PvR (2006) Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals. Org Lett 8(17): 3631-3634. doi: 10. 1021/ol061016i.
20. Sato T, Nakai H (2009) Density functional method including weak interactions: dispersion coefficients based on the local response approximation. J Chem Phys 131(22): 224104, doi: 10. 1063/1. 3269802.
21. Song J-W, Tsuneda T, Sato T, Hirao K (2010) Calculations of alkane energies using long-range corrected DFT combined with Intramolecular van der Waals correlation. Org Lett 12(7): 1440-1443. doi: 10. 1021/ol100082z.
22. Grimme S (2006) Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory. Angew Chem Int Ed 45(27): 4460-4464. doi: 10. 1002/anie. 200600448.
23. Wodrich MD, Wannere CS, Mo Y, Jarowski PD, Houk KN, Schleyer PvR (2007) The concept of protobranching and its many paradigm shifting implications for energy evaluations. Chem Eur J 13(27): 7731-7744. doi: 10. 1002/chem. 200700602.
24. Grimme S, Steinmetz M, Korth M (2007) How to compute isomerization energies of organic molecules with quantum chemical methods. J Organ Chem 72(6): 2118-2126. doi: 10. 1021/jo062446p.
25. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38(6): 3098-3100.
26. Tsuneda T, Suzumura T, Hirao K (1999) A new one-parameter progressive Colle-Salvetti-type correlation functional. J Chem Phys 110(22): 10664-10678.
27. Curtiss LA, Raghavachari K, Redfern PC, Pople JA (1997) Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation. J Chem Phys 106(3): 1063-1079.
28. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces-applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46(11): 6671-6687.
29. Lee CT, Yang WT, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron-density. Phys Rev B 37(2): 785-789.
30. Becke AD (1993) Density-functional thermochemistry. 3. The role of exact exchange. J Chem Phys 98(7): 5648-5652.
31. Becke AD (1993) A new mixing of Hartree-Fock and local density-functional theories. J Chem Phys 98(2): 1372-1377.
32. Boese AD, Martin JML (2004) Development of density functionals for thermochemical kinetics. J Chem Phys 121(8): 3405-3416. doi: 10. 1063/1. 1774975.
33. Zhao Y, Schultz NE, Truhlar DG (2006) Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions. J Chem Theory Comput 2(2): 364-382. doi: 10. 1021/Ct0502763.
34. Zhao Y, Truhlar DG (2008) 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 Chem Acc 120(1-3): 215-241. doi: 10. 1007/s00214-007-0310-x.
35. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27(15): 1787-1799. doi: 10. 1002/Jcc. 20495.
36. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery J, Jjogo A, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian09, Revision A. 1, Gaussian, Wallingford.