Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost

Theoretical Chemistry Accounts

Volumn 133, Issue 2, 2014, Pages 1-10

  Chan, Bun ^a   Radom, Leo ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

Computational chemistry doublehybrid dft mp2ss mp2os basis set extrapolation c60

Indexed keywords

EID: 84897628164     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-013-1426-9     Document Type: Article

References (54)

1. Grimme S (2006) Semiempirical hybrid density functional with perturbative second-order correlation. J Chem Phys 124:1-16
2. Grimme S, Schwabe T (2006) Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects. Phys Chem Chem Phys 8:4398-4401
3. Tarnopolsky A, Karton A, Sertchook R, Vuzman D, Martin JML (2008) Double-hybrid functionals for thermochemical kinetics. J Phys Chem A 112:3-8
4. Karton A, Tarnopolsky A, Lamere JF, Schatz GC, Martin JML (2008) Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics. J Phys Chem A 112:12868-12886
5. Benighaus T, Lochan RC, Chai JD, Head-Gordon M (2008) Semiempirical double-hybrid density functional with improved description of long-range correlation. J Phys Chem A 112:2702-2712
6. Chai JD, Head-Gordon M (2009) Long-range corrected doublehybrid density functionals. J Chem Phys 131:1-13
7. Graham DC, Menon AS, Goerigk L, Grimme S, Radom L (2009) Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory. J Phys Chem A 113:9861-9873
8. Zhang Y, Xu X, Goddard WA III (2009) Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics. Proc Natl Acad Sci USA 106:4963-4968
9. Zhang IY, Luo Y, Xu X (2010) XYG3s: speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method. J Chem Phys 132:1-11
10. Zhang IY, Luo Y, Xu X (2010) Basis set dependence of the doubly hybrid XYG3 functional. J Chem Phys 133:1-12
11. Kozuch S, Gruzman D, Martin JML (2010) DSD-BLYP: a general purpose double hybrid density functional including spin component scaling and dispersion correction. J Phys Chem C 114:20801-20808
12. Goerigk L, Grimme S (2011) Efficient and accurate doublehybrid- meta-GGA density functionals-evaluation with the extended GMTKN30 database for general main group thermochemistry, kinetics, and noncovalent interactions. J Chem Theory Comput 7:291-309
13. Sharkas K, Toulouse J, Savin A (2011) Double-hybrid densityfunctional theory made rigorous. J Chem Phys 134:1-9
14. Brémond E, Adamo C (2011) Seeking for parameter-free doublehybrid functionals: the PBE0-DH model. J Chem Phys 135:1-6
15. Zhang IY, Xu X, Jung Y, Goddard WA III (2011) A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. Proc Natl Acad Sci USA 108:19896-19900
16. Chan B, Radom L (2011) Obtaining good performance with triple- f-type basis sets in double-hybrid density functional theory procedures. J Chem Theory Comput 7:2852-2863
17. Kozuch S, Martin JML (2011) DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections. Phys Chem Chem Phys 13:20104-20107
18. Mohajeri A, Alipour M (2012) B2-PPW91: a promising doublehybrid density functional for the electric response properties. J Chem Phys 136:1-4
19. Zhang IY, Su NQ, Brémond EAG, Adamo C, Xu X (2012) Doubly hybrid density functional xDH-PBE0 from a parameter-free globalhybrid model PBE0. J Chem Phys 136:1-8
20. Karton A, Chan B, Raghavachari K, Radom L (2013) Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. J Phys Chem A 117:1834-1842
21. Feyereisen M, Fitzgerald G, Komornicki A (1993) Use of approximate integrals in ab initio theory. An application in MP2 energy calculations. Chem Phys Lett 208:359-363
22. Karton A, Martin JML (2011) Basis set convergence of explicitly correlated double-hybrid density functional theory calculations. J Chem Phys 135:1-7
23. Goerigk L, Karton A, Martin JML, Radom L (2013) Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. Phys Chem Chem Phys 15:7028-7031
24. Chuang YY, Chen SM (2011) Infinite basis set extrapolation for double hybrid density functional theory 1: effect of applying various extrapolation functions. J Comput Chem 32:1671-1679
25. Chuang YY, Chen SM (2012) Infinite basis set extrapolation for double hybrid density functional theory 2: effect of adding diffuse basis functions. J Chin Chem Soc 59:1094-1103
26. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
27. Koch W, Holthausen MC (2001) A chemist's guide to density functional theory, 2nd edn. Wiley, New York
28. Cramer CJ (2002) Essentials of computational chemistry: theories and models. Wiley, Chichester
29. nd edn. Wiley, Chichester
30. 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 JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, 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 (2010) Gaussian 09 revision c01. Gaussian Inc, Wallingford
31. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:1-19
32. Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected density functional theory. J Comput Chem 32:1456-1465
33. Chan B, Deng J, Radom L (2011) G4(MP2)-6X: a cost-effective improvement to G4(MP2). J Chem Theory Comput 7:112-120
34. Feller D (1996) The role of databases in support of computational chemistry calculations. J Comput Chem 17:1571-1586
35. Schuchardt KL, Didier BT, Elsethagen T, Sun L, Gurumoorthi V, Chase J, Li J, Windus TL (2007) Basis set exchange: a community database for computational sciences. J Chem Inf Model 47:1045-1052
36. Dunning TH Jr (1999) Gaussian basis sets for use in correlated molecular calculations I. The atoms boron through neon and hydrogen. J Chem Phys 90:1007-1023
37. Weigend F, Ahlrichs R (2005) Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy. Phys Chem Chem Phys 7:3297-3305
38. Papajak E, Leverentz HR, Zheng J, Truhlar DG (2009) Efficient diffuse basis sets: cc-pVxZ? and maug-cc-pVxZ. J Chem Theory Comput 5:1197-1202
39. Halkier A, Helgaker T, Jørgensen P, Klopper W, Koch H, Olsen J, Wilson AK (1998) Basis-set convergence in correlated calculations on Ne, N2, and H2O. Chem Phys Lett 286:243-252
40. Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) Gaussian-2 theory for molecular energies of first- and second-row compounds. J Chem Phys 94:7221-7230
41. Chan B, Radom L (2012) W1X-1 and W1X-2: W1-quality accuracy with an order of magnitude reduction in computational cost. J Chem Theory Comput 8:4259-4269
42. Parthiban S, Martin JML (2001) Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities. J Chem Phys 114:6014-6029
43. Hill JG, Peterson KA, Knizia G, Werner HJ (2009) J Chem Phys 131:1-13
44. Wang NX, Wilson AK (2004) The behavior of density functionals with respect to basis set I. The correlation consistent basis sets. J Chem Phys 121:7632-7646
45. Prascher BP, Wilson AK (2007) The behaviour of density functionals with respect to basis set V. Recontraction of correlation consistent basis sets. Mol Phys 105:2899-2917
46. Kutzelnigg W, Morgan JD III (1992) Rates of convergence of the partial-wave expansions of atomic correlation energies. J Chem Phys 96:4484-4508
47. Grimme S, Goerigk L, Fink RF (2012) Spin-component-scaled electron correlation methods. WIREs Comput Mol Sci 2:886-906
48. 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 106:1063-1079
49. Curtiss LA, Redfern PC, Raghavachari K, Pople JA (1998) Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities. J Chem Phys 109:42-55
50. Chan B, Radom L (2012) Approaches for obtaining accurate rate constants for hydrogen abstraction by a chlorine atom. J Phys Chem A 116:3745-3752
51. NIST Chemistry WebBook (2011) National Institute of Standards and Technology Gaithersburg, MD 20899. http://webbook.nist.gov. Accessed Feb 2013
52. Jung Y, Lochan RC, Dutoi AD, Head-Gordon M (2004) Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. J Chem Phys 121:9793-9802
53. Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert ATB, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJO, Besley NA, Herbert JM, Lin CY, Van Voorhis T, Chien SH, Sodt A, Steele RP, Rassolov VA, Maslen PE, Korambath PP, Adamson RD, Austin B, Baker J, Byrd EFC, Dachsel H, Doerksen RJ, Dreuw A, Dunietz BD, Dutoi AD, Furlani TR, Gwaltney SR, Heyden A, Hirata S, Hsu CP, Kedziora G, Khalliulin RZ, Klunzinger P, Lee AM, Lee MS, Liang W, Lotan I, Nair N, Peters B, Proynov EI, Pieniazek PA, Rhee YM, Ritchie J, Rosta E, Sherrill CD, Simmonett AC, Subotnik JE, Woodcock HL, Zhang W, Bell AT, Chakraborty AK, Chipman DM, Keil FJ, Warshel A, Hehre WJ, Schaefer HF, Kong J, Krylov AI, Gill PMW, Head-Gordon M (2006) Advances in methods and algorithms in a modern quantum chemistry program package. Phys Chem Chem Phys 8:3172 125:1-11
54. Deng J, Gill PMW (2011) A new approach to dual-basis secondorder Møller-Plesset calculations. J Chem Phys 134:1-4