Judging density-functional approximations: Some pitfalls of statistics

Topics in Current Chemistry

Volumn 365, Issue , 2015, Pages 81-96

  Savin, Andreas ^a   Johnson, Erin R ^b  

^a CNRS   (France)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Density functional theory; Intermolecular interactions; Statistics; Thermochemistry

Indexed keywords

EID: 84930632122     PISSN: 03401022     EISSN: None     Source Type: Book Series    
DOI: 10.1007/128_2014_600     Document Type: Article

References (24)

1. Civalleri B, Presti D, Dovesi R, Savin A (2012) On choosing the best density functional approximation, specialist periodical reports. Chem Model Appl Theory 9:168–185
2. Hao P, Sun J, Xiao B, Ruzsinszky A, Csonka G, Tao J, Glindmeyer S, Perdew JP (2013) J Chem Theory Comput 9:355
3. Oter-ode-la Roza A, Johnson ER (2013) Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals. J Chem Phys 138:204109
4. Kannemann FO, Becke AD (2010) van der Waals interactions in density-functional theory: intermolecular complexes. J Chem Theory Comput 6:1081–1088
5. Jurecˇka P, Sˇponer J, Cˇ ernỳ J, Hobza P (2006) 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 8:1985–1993
6. Marshall MS, Burns LA, Sherrill CD (2011) Basis set convergence of the coupled-cluster correction, ΔCMCPS2DðTÞ: best practices for benchmarking noncovalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases. J Chem Phys 135:194102
7. Rezac J, Riley KE, Hobza P (2011) S66: a well-balanced database of benchmark interaction energies relevant to biomolecular structures. J Chem Theory Comput 7:2427–2438
8. DiLabio GA, Johnson ER, Oterodela Roza A (2013) An evaluation of the performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies. Phys Chem Chem Phys 15:12821
9. Faver JC, Benson ML, He X, Roberts BP, Wang B, Marshall MS, Kennedy MR, Sherrill CD, Merz KM (2011) Formal estimation of errors in computed absolute interaction energies of protein-ligand complexes. J Chem Theory Comput 7:790–797
10. Curtiss LA, Jones C, Trucks GW, Raghavachari K, Pople JA (1990) Gaussian-1 theory of molecular energies for second-row compounds. J Chem Phys 93:2537–2545
11. 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
12. Curtiss LA, Raghavachari K, Redfern PC, Pople JA (2000) Assessment of Gaussian-3 and density functional theories for a larger experimental test set. J Chem Phys 112:7374–7383
13. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–3100
14. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785–789
15. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648–5652
16. Becke A (1993) A new mixing of Hartree–Fock and local density-functional theories. J Chem Phys 98:1372
17. Hamprecht F, Cohen A, Tozer D, Handy N (1998) Development and assessment of new exchange-correlation functionals. J Chem Phys 109:6264
18. Yanai T, Tew DP, Handy NC (2004) A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 393:51–57
19. Vydrov OA, Scuseria GE (2006) Assessment of a long-range corrected hybrid functional. J Chem Phys 125:234109
20. Vydrov OA, Heyd J, Krukau AV, Scuseria GE (2006) Importance of shortrange versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. J Chem Phys 125:074106
21. Perdew J, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868
22. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys 110:6158–6170
23. Perdew JP, Wang Y (1986) Accurate and simple density functional for the electronic exchange energy: generalized gradient approximation. Phys Rev B 33:8800
24. Becke AD, Johnson ER (2007) Exchange-hole dipole moment and the dispersion interaction revisited. J Chem Phys 127:154108