메뉴 건너뛰기




Volumn 2, Issue 6, 2012, Pages 886-906

Spin-component-scaled electron correlation methods

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84867369996     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.1110     Document Type: Article
Times cited : (223)

References (125)
  • 1
    • 6944251055 scopus 로고
    • Note on an approximation treatment for many-electron systems
    • Møller C, Plesset MS. Note on an approximation treatment for many-electron systems. Phys Rev 1934, 46: 618-622.
    • (1934) Phys Rev , vol.46 , pp. 618-622
    • Møller, C.1    Plesset, M.S.2
  • 2
    • 84865307962 scopus 로고    scopus 로고
    • Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
    • Cremer D. Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms. WIREs Comput Mol Sci 2011, 1: 509-530.
    • (2011) WIREs Comput Mol Sci , vol.1 , pp. 509-530
    • Cremer, D.1
  • 3
    • 20344365516 scopus 로고
    • Integral approximations for LCAO-SCF calculations
    • Vahtras O, Almlöf J, Feyereisen MW. Integral approximations for LCAO-SCF calculations. Chem Phys Lett 1993, 213: 514-518.
    • (1993) Chem Phys Lett , vol.213 , pp. 514-518
    • Vahtras, O.1    Almlöf, J.2    Feyereisen, M.W.3
  • 4
    • 0031285839 scopus 로고    scopus 로고
    • RI-MP2: first derivatives and global consistency
    • Weigend F, Häser M. RI-MP2: first derivatives and global consistency. Theor Chem Acc 1997, 97: 331-340.
    • (1997) Theor Chem Acc , vol.97 , pp. 331-340
    • Weigend, F.1    Häser, M.2
  • 5
    • 0034301458 scopus 로고    scopus 로고
    • CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
    • Hättig C, Weigend F. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation. J Chem Phys 2000, 113: 5154-5161.
    • (2000) J Chem Phys , vol.113 , pp. 5154-5161
    • Hättig, C.1    Weigend, F.2
  • 6
    • 0002342415 scopus 로고
    • Local configuration interaction: an efficient approach for larger molecules
    • Saebo S, Pulay P. Local configuration interaction: an efficient approach for larger molecules. Chem Phys Lett 1985, 113: 13-17.
    • (1985) Chem Phys Lett , vol.113 , pp. 13-17
    • Saebo, S.1    Pulay, P.2
  • 7
    • 0347767006 scopus 로고    scopus 로고
    • Integral-direct electron correlation methdos
    • Schütz M, Lindh R, Werner H.-J. Integral-direct electron correlation methdos. Mol Phys 1999, 96: 719-733.
    • (1999) Mol Phys , vol.96 , pp. 719-733
    • Schütz, M.1    Lindh, R.2    Werner, H.-J.3
  • 8
    • 0001260286 scopus 로고    scopus 로고
    • Local treatment of electron correlation in coupled cluster theory
    • Hampel C, Werner H.-J. Local treatment of electron correlation in coupled cluster theory. J Chem Phys 1996, 104: 6286-6297.
    • (1996) J Chem Phys , vol.104 , pp. 6286-6297
    • Hampel, C.1    Werner, H.-J.2
  • 9
    • 44949167562 scopus 로고    scopus 로고
    • Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory
    • Doser B, Lambrecht DS, Ochsenfeld C. Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory. Phys Chem Chem Phys 2008, 10: 3335-3344.
    • (2008) Phys Chem Chem Phys , vol.10 , pp. 3335-3344
    • Doser, B.1    Lambrecht, D.S.2    Ochsenfeld, C.3
  • 10
    • 33747603237 scopus 로고    scopus 로고
    • Dual-basis second-order Møller-Plesset perturbation theory: a reduced-cost reference for correlation calculations
    • Steele RP, DiStasio RA, Shao Y, Kong J, Head-Gordon M. Dual-basis second-order Møller-Plesset perturbation theory: a reduced-cost reference for correlation calculations. J Chem Phys 2006, 125: 074108.
    • (2006) J Chem Phys , vol.125 , pp. 074108
    • Steele, R.P.1    DiStasio, R.A.2    Shao, Y.3    Kong, J.4    Head-Gordon, M.5
  • 11
    • 84855845948 scopus 로고    scopus 로고
    • Explicitly correlated electrons in molecules
    • Hättig C, Klopper W, Köhn A, Tew DP. Explicitly correlated electrons in molecules. Chem Rev 2012, 112: 4-74.
    • (2012) Chem Rev , vol.112 , pp. 4-74
    • Hättig, C.1    Klopper, W.2    Köhn, A.3    Tew, D.P.4
  • 12
    • 84855845966 scopus 로고    scopus 로고
    • Explicitly correlated R12/F12 methods for electronic structure
    • Kong L, Bischoff FA, Valeev EF. Explicitly correlated R12/F12 methods for electronic structure. Chem Rev 2012, 112: 75-107.
    • (2012) Chem Rev , vol.112 , pp. 75-107
    • Kong, L.1    Bischoff, F.A.2    Valeev, E.F.3
  • 13
    • 84875674943 scopus 로고    scopus 로고
    • Density functional theory with London dispersion corrections
    • Grimme S. Density functional theory with London dispersion corrections. WIREs Comput Mol Sci 2011, 1: 211-228.
    • (2011) WIREs Comput Mol Sci , vol.1 , pp. 211-228
    • Grimme, S.1
  • 14
    • 0000438332 scopus 로고    scopus 로고
    • A challenge for density functionals: self-interaction error increases for systems with a noninteger number of electrons
    • Zhang Y, Yang W. A challenge for density functionals: self-interaction error increases for systems with a noninteger number of electrons. J Chem Phys 1998, 109: 2604-2608.
    • (1998) J Chem Phys , vol.109 , pp. 2604-2608
    • Zhang, Y.1    Yang, W.2
  • 16
    • 0038617502 scopus 로고    scopus 로고
    • Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
    • Grimme S. Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies. J Chem Phys 2003, 118: 9095-9102.
    • (2003) J Chem Phys , vol.118 , pp. 9095-9102
    • Grimme, S.1
  • 17
    • 0000921094 scopus 로고
    • Why does unrestricted Møller-Plesset perturbation theory converge so slowly for spin-contaminated wave functions?
    • Gill PMW, Pople JA, Radom L, Nobes RH. Why does unrestricted Møller-Plesset perturbation theory converge so slowly for spin-contaminated wave functions? J Chem Phys 1988, 89: 7307-7314.
    • (1988) J Chem Phys , vol.89 , pp. 7307-7314
    • Gill, P.M.W.1    Pople, J.A.2    Radom, L.3    Nobes, R.H.4
  • 18
    • 73949144505 scopus 로고    scopus 로고
    • Assessment of orbital-optimized, spin-component scaled second-order many-body perturbation theory for thermochemistry and kinetics
    • Neese F, Schwabe T, Kossmann S, Schirmer B, Grimme S. Assessment of orbital-optimized, spin-component scaled second-order many-body perturbation theory for thermochemistry and kinetics. J Chem Theory Comput 2009, 5: 3060-3073.
    • (2009) J Chem Theory Comput , vol.5 , pp. 3060-3073
    • Neese, F.1    Schwabe, T.2    Kossmann, S.3    Schirmer, B.4    Grimme, S.5
  • 19
    • 10844228090 scopus 로고    scopus 로고
    • Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method
    • Jung Y, Lochan RC, Dutoi AD, Head-Gordon M. Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. J Chem Phys 2004, 121: 9793-9802.
    • (2004) J Chem Phys , vol.121 , pp. 9793-9802
    • Jung, Y.1    Lochan, R.C.2    Dutoi, A.D.3    Head-Gordon, M.4
  • 20
    • 24944573530 scopus 로고    scopus 로고
    • Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions
    • Lochan RC, Jung Y, Head-Gordon M. Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions. J Phys Chem A 2005, 109: 7598-7605.
    • (2005) J Phys Chem A , vol.109 , pp. 7598-7605
    • Lochan, R.C.1    Jung, Y.2    Head-Gordon, M.3
  • 21
    • 34247570002 scopus 로고    scopus 로고
    • Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules
    • Lochan RC, Head-Gordon M. Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules. J Chem Phys 2007, 126: 164101.
    • (2007) J Chem Phys , vol.126 , pp. 164101
    • Lochan, R.C.1    Head-Gordon, M.2
  • 22
    • 33745172792 scopus 로고    scopus 로고
    • A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer
    • Jung Y, Head-Gordon M. A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer. Phys Chem Chem Phys 2006, 8: 2831-2840.
    • (2006) Phys Chem Chem Phys , vol.8 , pp. 2831-2840
    • Jung, Y.1    Head-Gordon, M.2
  • 23
    • 33845492437 scopus 로고    scopus 로고
    • Theoretical interpretation of Grimme's spin-component-scaled second order Møller-Plesset theory
    • Szabados Á. Theoretical interpretation of Grimme's spin-component-scaled second order Møller-Plesset theory. J Chem Phys 2006, 125: 214105.
    • (2006) J Chem Phys , vol.125 , pp. 214105
    • Szabados, Á.1
  • 24
    • 34250306276 scopus 로고    scopus 로고
    • Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
    • Distasio RA, Head-Gordon M. Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies. Mol Phys 2007, 105: 1073-1083.
    • (2007) Mol Phys , vol.105 , pp. 1073-1083
    • Distasio, R.A.1    Head-Gordon, M.2
  • 25
    • 34250742182 scopus 로고    scopus 로고
    • Spin-component scaling methods for weak and stacking interactions
    • Hill JG, Platts JA. Spin-component scaling methods for weak and stacking interactions. J Chem Theory Comput 2007, 3: 80-85.
    • (2007) J Chem Theory Comput , vol.3 , pp. 80-85
    • Hill, J.G.1    Platts, J.A.2
  • 26
    • 68249156733 scopus 로고    scopus 로고
    • On the accuracy of spin-component-scaled perturbation theory (SCS-MP2) for the potential energy surface of the ethylene dimer
    • King RA. On the accuracy of spin-component-scaled perturbation theory (SCS-MP2) for the potential energy surface of the ethylene dimer. Mol Phys 2009, 107: 789-795.
    • (2009) Mol Phys , vol.107 , pp. 789-795
    • King, R.A.1
  • 27
    • 41549128916 scopus 로고    scopus 로고
    • Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
    • Takatani T, Hohenstein EG, Sherrill CD. Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy. J Chem Phys 2008, 128: 124111.
    • (2008) J Chem Phys , vol.128 , pp. 124111
    • Takatani, T.1    Hohenstein, E.G.2    Sherrill, C.D.3
  • 28
    • 78650312940 scopus 로고    scopus 로고
    • Spin-component-scaled Møller-Plesset (SCS-MP) perturbation theory: a generalization of the MP approach with improved properties
    • Fink RF. Spin-component-scaled Møller-Plesset (SCS-MP) perturbation theory: a generalization of the MP approach with improved properties. J Chem Phys 2010, 133: 174113.
    • (2010) J Chem Phys , vol.133 , pp. 174113
    • Fink, R.F.1
  • 29
    • 33744470857 scopus 로고    scopus 로고
    • 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
    • Jurecka P, Sponer 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.
    • (2006) Phys Chem Chem Phys , vol.8 , pp. 1985-1993
    • Jurecka, P.1    Sponer, J.2    Cerny, J.3    Hobza, P.4
  • 30
    • 4644245553 scopus 로고    scopus 로고
    • Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods
    • Grimme S, Izgorodina EI. Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods. Chem Phys 2004, 305: 223-230.
    • (2004) Chem Phys , vol.305 , pp. 223-230
    • Grimme, S.1    Izgorodina, E.I.2
  • 31
    • 34547252321 scopus 로고    scopus 로고
    • Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods
    • Rhee YM, Head-Gordon M. Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. J Phys Chem A 2007, 111: 5314-5326.
    • (2007) J Phys Chem A , vol.111 , pp. 5314-5326
    • Rhee, Y.M.1    Head-Gordon, M.2
  • 32
    • 42949123904 scopus 로고    scopus 로고
    • Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction
    • Casanova D, Rhee Y, Head-Gordon M. Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction. J Chem Phys 2008, 128: 164106.
    • (2008) J Chem Phys , vol.128 , pp. 164106
    • Casanova, D.1    Rhee, Y.2    Head-Gordon, M.3
  • 33
    • 66749182793 scopus 로고    scopus 로고
    • Quartic-scaling analytical gradient of quasidegenerate scaled opposite spin second-order perturbation corrections to single excitation configuration interaction
    • Rhee Y, Casanova D, Head-Gordon M. Quartic-scaling analytical gradient of quasidegenerate scaled opposite spin second-order perturbation corrections to single excitation configuration interaction. J Chem Theory Comput 2009, 5: 1224-1236.
    • (2009) J Chem Theory Comput , vol.5 , pp. 1224-1236
    • Rhee, Y.1    Casanova, D.2    Head-Gordon, M.3
  • 34
    • 70349456808 scopus 로고    scopus 로고
    • Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphenanthrene
    • Rhee Y, Casanova D, Head-Gordon M. Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9, 10-dihydro-9-silaphenanthrene. J Phys Chem A 2009, 113: 10564-10576.
    • (2009) J Phys Chem A , vol.113 , pp. 10564-10576
    • Rhee, Y.1    Casanova, D.2    Head-Gordon, M.3
  • 35
    • 46749112292 scopus 로고    scopus 로고
    • Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
    • Hellweg A, Grün SA, Hättig C. Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states. Phys Chem Chem Phys 2008, 10: 4119-4127.
    • (2008) Phys Chem Chem Phys , vol.10 , pp. 4119-4127
    • Hellweg, A.1    Grün, S.A.2    Hättig, C.3
  • 36
    • 0043285118 scopus 로고    scopus 로고
    • Improved third-order Møller-Plesset perturbation theory
    • Grimme S. Improved third-order Møller-Plesset perturbation theory. J Comput Chem 2003, 24: 1529-1537.
    • (2003) J Comput Chem , vol.24 , pp. 1529-1537
    • Grimme, S.1
  • 37
    • 58149499025 scopus 로고    scopus 로고
    • Scaled MP3 Non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data
    • Pitonak M, Neogrady P, Cerny J, Grimme S, Hobza P. Scaled MP3 Non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. Chem Phys Chem 2009, 10: 282-289.
    • (2009) Chem Phys Chem , vol.10 , pp. 282-289
    • Pitonak, M.1    Neogrady, P.2    Cerny, J.3    Grimme, S.4    Hobza, P.5
  • 38
    • 84980086883 scopus 로고
    • On the eigenfunctions of many-particle systems in quantum mechanics
    • Kato T. On the eigenfunctions of many-particle systems in quantum mechanics. Commun Pure Appl Math 1957, 10: 151-177.
    • (1957) Commun Pure Appl Math , vol.10 , pp. 151-177
    • Kato, T.1
  • 39
    • 0000570439 scopus 로고
    • Rates of convergence of the partial-wave expansions of atomic correlation energies
    • Kutzelnigg W, Morgan JD III. Rates of convergence of the partial-wave expansions of atomic correlation energies. J Chem Phys 1992, 96: 4484-4508.
    • (1992) J Chem Phys , vol.96 , pp. 4484-4508
    • Kutzelnigg, W.1    Morgan, J.I.2
  • 40
    • 10944242354 scopus 로고    scopus 로고
    • Improved reaction and activation energies of [4+2] cycloadditions, [3, 3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method
    • Goumans TPM, Ehlers AW, Lammertsma K, Würthwein E.-U., Grimme S. Improved reaction and activation energies of [4+2] cycloadditions, [3, 3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method. Chem Eur J 2004, 10: 6468-6475.
    • (2004) Chem Eur J , vol.10 , pp. 6468-6475
    • Goumans, T.P.M.1    Ehlers, A.W.2    Lammertsma, K.3    Würthwein, E.-U.4    Grimme, S.5
  • 42
    • 2942657242 scopus 로고    scopus 로고
    • Spin-component scaled second-order Møller-Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies
    • Gerenkamp M, Grimme S. Spin-component scaled second-order Møller-Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies. Chem Phys Lett 2004, 392: 229-235.
    • (2004) Chem Phys Lett , vol.392 , pp. 229-235
    • Gerenkamp, M.1    Grimme, S.2
  • 43
    • 82955173087 scopus 로고    scopus 로고
    • Assessing spin-component scaled second-order Møller-Plesset perturbation theory using anharmonic frequencies
    • Domin D, Benoit DM. Assessing spin-component scaled second-order Møller-Plesset perturbation theory using anharmonic frequencies. Chem Phys Chem 2011, 12: 3383-3391.
    • (2011) Chem Phys Chem , vol.12 , pp. 3383-3391
    • Domin, D.1    Benoit, D.M.2
  • 44
    • 0345763760 scopus 로고    scopus 로고
    • Systematic quantum chemical study of DNA-base tautomers
    • Piacenza M, Grimme S. Systematic quantum chemical study of DNA-base tautomers. J Comput Chem 2004, 25: 83-99.
    • (2004) J Comput Chem , vol.25 , pp. 83-99
    • Piacenza, M.1    Grimme, S.2
  • 45
    • 79951483006 scopus 로고    scopus 로고
    • Efficient and accurate double-hybrid-meta-GGA density functionals-evaluation with the extended GMTKN30 database for general main group thermochemistry, kinetics, and noncovalent interactions
    • 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.
    • (2011) J Chem Theory Comput , vol.7 , pp. 291-309
    • Goerigk, L.1    Grimme, S.2
  • 47
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    • Dunning, Jr. TH. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J Chem Phys 1989, 90: 1007-1023.
    • (1989) J Chem Phys , vol.90 , pp. 1007-1023
    • Dunning, J.T.1
  • 48
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • erratum Phys. Rev. Lett. 1997, 78, 1396.
    • Perdew JP, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple. Phys Rev Lett 1996, 77: 3865-3868, erratum Phys. Rev. Lett. 1997, 78, 1396.
    • (1996) Phys Rev Lett , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 49
    • 0001475454 scopus 로고    scopus 로고
    • Toward reliable density functional methods without adjustable parameters: The PBE0 model
    • Adamo C, Barone V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. J Chem Phys 1999, 110: 6158-6170.
    • (1999) J Chem Phys , vol.110 , pp. 6158-6170
    • Adamo, C.1    Barone, V.2
  • 50
    • 77951680464 scopus 로고    scopus 로고
    • A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
    • 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.
    • (2010) J Chem Phys , vol.132 , pp. 154104
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 51
    • 0039209924 scopus 로고
    • Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
    • Schäfer A, Huber C, Ahlrichs R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. J Chem Phys 1994, 100: 5829-5835.
    • (1994) J Chem Phys , vol.100 , pp. 5829-5835
    • Schäfer, A.1    Huber, C.2    Ahlrichs, R.3
  • 52
    • 84858786915 scopus 로고    scopus 로고
    • Wavefunction methods for noncovalent interactions
    • Hohenstein EG, Sherrill CD. Wavefunction methods for noncovalent interactions. WIREs Comput Mol Sci 2012, 2: 304-326.
    • (2012) WIREs Comput Mol Sci , vol.2 , pp. 304-326
    • Hohenstein, E.G.1    Sherrill, C.D.2
  • 53
    • 34250734417 scopus 로고    scopus 로고
    • Is Spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?
    • Antony J, Grimme S. Is Spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules? J Phys Chem A 2007, 111: 4862-4868.
    • (2007) J Phys Chem A , vol.111 , pp. 4862-4868
    • Antony, J.1    Grimme, S.2
  • 54
    • 43649108963 scopus 로고    scopus 로고
    • Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost
    • Grimme S, Schwabe T. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost. Acc Chem Res 2008, 41: 569-579.
    • (2008) Acc Chem Res , vol.41 , pp. 569-579
    • Grimme, S.1    Schwabe, T.2
  • 56
    • 83755182827 scopus 로고    scopus 로고
    • Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems
    • Bozkaya U. Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems. J Chem Phys 2011, 135: 224103.
    • (2011) J Chem Phys , vol.135 , pp. 224103
    • Bozkaya, U.1
  • 61
    • 33845376173 scopus 로고
    • Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights
    • Gordon MS, Truhlar DG. Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights. J Am Soc 1986, 108: 5412-5419.
    • (1986) J Am Soc , vol.108 , pp. 5412-5419
    • Gordon, M.S.1    Truhlar, D.G.2
  • 62
    • 0003003563 scopus 로고
    • PCI-X, a parametrized correlation method containing a single adjustable parameter X
    • Siegbahn PEM, Blomberg MRA, Svensson M. PCI-X, a parametrized correlation method containing a single adjustable parameter X. Chem Phys Lett 1994, 223: 35-45.
    • (1994) Chem Phys Lett , vol.223 , pp. 35-45
    • Siegbahn, P.E.M.1    Blomberg, M.R.A.2    Svensson, M.3
  • 63
    • 84975485648 scopus 로고
    • Quantisierung als Eigenwertproblem. (3. Mitteilung: Störungstheorie, mit Anwendung auf den Starkeffekt der Balmerlinien.)
    • Schrödinger E. Quantisierung als Eigenwertproblem. (3. Mitteilung: Störungstheorie, mit Anwendung auf den Starkeffekt der Balmerlinien.). Ann Phys 1926, 384: 361-376.
    • (1926) Ann Phys , vol.384 , pp. 361-376
    • Schrödinger, E.1
  • 64
    • 0033692079 scopus 로고    scopus 로고
    • Divergence in Møller-Plesset theory: a simple explanation based on a two-state model
    • Olsen J, Jørgensen P, Helgaker T, Christiansen O. Divergence in Møller-Plesset theory: a simple explanation based on a two-state model. J Chem Phys 2000, 112: 9736-9748.
    • (2000) J Chem Phys , vol.112 , pp. 9736-9748
    • Olsen, J.1    Jørgensen, P.2    Helgaker, T.3    Christiansen, O.4
  • 65
    • 0012325227 scopus 로고    scopus 로고
    • On the convergence of multi-reference perturbation theory
    • Olsen J, Fülscher MP. On the convergence of multi-reference perturbation theory. Chem Phys Lett 2000, 326: 225-236.
    • (2000) Chem Phys Lett , vol.326 , pp. 225-236
    • Olsen, J.1    Fülscher, M.P.2
  • 66
    • 0000119421 scopus 로고    scopus 로고
    • Surprising cases of divergent behavior in Møller-Plesset perturbation theory
    • Olsen J, Christiansen O, Koch H, Jørgensen P. Surprising cases of divergent behavior in Møller-Plesset perturbation theory. J Chem Phys 1996, 105: 5082-5090.
    • (1996) J Chem Phys , vol.105 , pp. 5082-5090
    • Olsen, J.1    Christiansen, O.2    Koch, H.3    Jørgensen, P.4
  • 67
    • 0001430614 scopus 로고    scopus 로고
    • Optimized partitioning in perturbation theory: comparison to related approaches
    • Surjan PR, Szabados A. Optimized partitioning in perturbation theory: comparison to related approaches. J Chem Phys 2000, 112: 4438-4446.
    • (2000) J Chem Phys , vol.112 , pp. 4438-4446
    • Surjan, P.R.1    Szabados, A.2
  • 68
    • 0002164576 scopus 로고
    • Many body perturbation calculations and coupled electron pair models
    • Ahlrichs R. Many body perturbation calculations and coupled electron pair models. Comput Phys Comm 1979, 17: 31-45.
    • (1979) Comput Phys Comm , vol.17 , pp. 31-45
    • Ahlrichs, R.1
  • 69
    • 0000813205 scopus 로고
    • Correlation effects in many-fermion systems: multiple-particle excitation expansion
    • Kelly HP, Sessler AM. Correlation effects in many-fermion systems: multiple-particle excitation expansion. Phys Rev 1963, 132: 2091-2095.
    • (1963) Phys Rev , vol.132 , pp. 2091-2095
    • Kelly, H.P.1    Sessler, A.M.2
  • 70
    • 65249105472 scopus 로고    scopus 로고
    • Rethinking linearized coupled-cluster theory
    • Taube AG, Bartlett RJ. Rethinking linearized coupled-cluster theory. J Chem Phys 2009, 130: 144112.
    • (2009) J Chem Phys , vol.130 , pp. 144112
    • Taube, A.G.1    Bartlett, R.J.2
  • 71
    • 36849099976 scopus 로고
    • On the correlation problem in atomic and molecular systems. Calculation of wave function components in Ursell-type expansion using quantum-field theoretical methods
    • Čížek J. On the correlation problem in atomic and molecular systems. Calculation of wave function components in Ursell-type expansion using quantum-field theoretical methods. J Chem Phys 1966, 45: 4256-4266.
    • (1966) J Chem Phys , vol.45 , pp. 4256-4266
    • Čížek, J.1
  • 72
    • 0001626413 scopus 로고
    • Many-body perturbation theory and coupled cluster theory for electron correlation in molecules
    • Bartlett RJ. Many-body perturbation theory and coupled cluster theory for electron correlation in molecules. Ann Rev Phys Chem 1981, 32: 359-401.
    • (1981) Ann Rev Phys Chem , vol.32 , pp. 359-401
    • Bartlett, R.J.1
  • 73
    • 33645885520 scopus 로고
    • 2O
    • Erratum in: Chem Phys Lett 1978, 57: 157.
    • 2O. Chem Phys Lett 1977, 50: 190-198, Erratum in: Chem Phys Lett 1978, 57: 157.
    • (1977) Chem Phys Lett , vol.50 , pp. 190-198
    • Bartlett, R.J.1    Shavitt, I.2
  • 74
    • 0000257285 scopus 로고    scopus 로고
    • Optimized partitioning in Rayleigh-Schrödinger perturbation theory
    • Szabados Á, Surján PR. Optimized partitioning in Rayleigh-Schrödinger perturbation theory. Chem Phys Lett 1999, 308: 303-309.
    • (1999) Chem Phys Lett , vol.308 , pp. 303-309
    • Szabados, A.1    Surján, P.R.2
  • 75
    • 33748041962 scopus 로고    scopus 로고
    • Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy
    • Fink RF. Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy. Chem Phys Lett 2006, 428: 461-466.
    • (2006) Chem Phys Lett , vol.428 , pp. 461-466
    • Fink, R.F.1
  • 76
    • 59449093135 scopus 로고    scopus 로고
    • The multi-reference retaining the excitation degree perturbation theory: a size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach
    • Fink RF. The multi-reference retaining the excitation degree perturbation theory: a size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach. Chem Phys 2009, 356: 39-46.
    • (2009) Chem Phys , vol.356 , pp. 39-46
    • Fink, R.F.1
  • 77
    • 84987142859 scopus 로고
    • Configuration interaction calculations on the nitrogen molecule
    • Langhoff SR, Davidson ER. Configuration interaction calculations on the nitrogen molecule. Int J Quantum Chem 1974, 8: 61-72.
    • (1974) Int J Quantum Chem , vol.8 , pp. 61-72
    • Langhoff, S.R.1    Davidson, E.R.2
  • 78
    • 36149010483 scopus 로고
    • Refinement of the Brillouin-Wigner perturbation method
    • Goldhammer P, Feenberg E. Refinement of the Brillouin-Wigner perturbation method. Phys Rev 1956, 101: 1233-1234.
    • (1956) Phys Rev , vol.101 , pp. 1233-1234
    • Goldhammer, P.1    Feenberg, E.2
  • 79
    • 0012975282 scopus 로고
    • Feenberg-Goldhammer procedure and geometric approximation in Hartree-Fock perturbation theory
    • Amos AT. Feenberg-Goldhammer procedure and geometric approximation in Hartree-Fock perturbation theory. J Chem Phys 1970, 52: 603-605.
    • (1970) J Chem Phys , vol.52 , pp. 603-605
    • Amos, A.T.1
  • 80
    • 33751047342 scopus 로고
    • The Feenberg series. An alternative to the Møller-Plesset series
    • Schmidt C, Warken M, Handy NC. The Feenberg series. An alternative to the Møller-Plesset series. Chem Phys Lett 1993, 211: 272-281.
    • (1993) Chem Phys Lett , vol.211 , pp. 272-281
    • Schmidt, C.1    Warken, M.2    Handy, N.C.3
  • 81
    • 84867342403 scopus 로고    scopus 로고
    • quot;Formal computational effort"is taken here as a synonym for the computational effort required if all considered four- and three-index integrals are explicitly processed.
    • "Formal computational effort"is taken here as a synonym for the computational effort required if all considered four- and three-index integrals are explicitly processed.
  • 82
    • 0001277795 scopus 로고
    • Elimination of energy denominators in Møller-Plesset perturbation theory by a Laplace transform approach
    • Almlöf J. Elimination of energy denominators in Møller-Plesset perturbation theory by a Laplace transform approach. Chem Phys Lett 1991, 181: 319-320.
    • (1991) Chem Phys Lett , vol.181 , pp. 319-320
    • Almlöf, J.1
  • 84
    • 34547318143 scopus 로고    scopus 로고
    • Quartic-Scaling Analytical energy gradient of scaled opposite-spin second-order Møller-Plesset perturbation theory
    • Lochan RC, Shao Y, Head-Gordon M. Quartic-Scaling Analytical energy gradient of scaled opposite-spin second-order Møller-Plesset perturbation theory. J Chem Theory Comput 2007, 3: 988-1003.
    • (2007) J Chem Theory Comput , vol.3 , pp. 988-1003
    • Lochan, R.C.1    Shao, Y.2    Head-Gordon, M.3
  • 85
    • 84867381768 scopus 로고    scopus 로고
    • See Q-Chem 4.0: the frontier of quantum modeling. Available at: Accessed June 3
    • See Q-Chem 4.0: the frontier of quantum modeling. Available at: http://www.q-chem.com/qchem-website/. Accessed June 3, 2012.
    • (2012)
  • 86
    • 84867342402 scopus 로고    scopus 로고
    • TURBOMOLE: R. Ahlrichs et al., Universität Karlsruhe 2009. Available at:Accesses June 3
    • TURBOMOLE: R. Ahlrichs et al., Universität Karlsruhe 2009. Available at: http://www.turbomole.com. Accesses June 3, 2012.
    • (2012)
  • 87
    • 82955224352 scopus 로고    scopus 로고
    • Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs
    • Winter NOC, Hättig C. Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs. J Chem Phys 2011, 134: 184101.
    • (2011) J Chem Phys , vol.134 , pp. 184101
    • Winter, N.O.C.1    Hättig, C.2
  • 88
    • 35248840947 scopus 로고    scopus 로고
    • The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluation interaction energies
    • Cybulski SM, Lytle ML. The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluation interaction energies. J Chem Phys 2007, 127: 141102.
    • (2007) J Chem Phys , vol.127 , pp. 141102
    • Cybulski, S.M.1    Lytle, M.L.2
  • 89
    • 0037045235 scopus 로고    scopus 로고
    • Origin of Attraction and Directionality of the π/π interaction: model chemistry calculations of benzene dimer interaction
    • Tsuzuki S, Honda K, Uchimaru T, Mikami M, Tanabe K. Origin of Attraction and Directionality of the π/π interaction: model chemistry calculations of benzene dimer interaction. J Am Chem Soc 2002, 124: 104-112.
    • (2002) J Am Chem Soc , vol.124 , pp. 104-112
    • Tsuzuki, S.1    Honda, K.2    Uchimaru, T.3    Mikami, M.4    Tanabe, K.5
  • 90
    • 0037063502 scopus 로고    scopus 로고
    • Estimates of the ab initio limit for π - π interactions: the benzene dimer
    • Sinnokrot MO, Valeev EF, Sherrill CD. Estimates of the ab initio limit for π - π interactions: the benzene dimer. J Am Chem Soc 2002, 124: 10887-10893.
    • (2002) J Am Chem Soc , vol.124 , pp. 10887-10893
    • Sinnokrot, M.O.1    Valeev, E.F.2    Sherrill, C.D.3
  • 91
    • 0842333162 scopus 로고    scopus 로고
    • High-level ab initio computations of structures and interaction energies of naphthalene dimers: origin of attraction and its directionality
    • Tsuzuki S, Honda K, Uchimaru T, Mikami M. High-level ab initio computations of structures and interaction energies of naphthalene dimers: origin of attraction and its directionality. J Chem Phys 2004, 120: 647-659.
    • (2004) J Chem Phys , vol.120 , pp. 647-659
    • Tsuzuki, S.1    Honda, K.2    Uchimaru, T.3    Mikami, M.4
  • 92
    • 33751020889 scopus 로고    scopus 로고
    • Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
    • Hill JG, Platts JA, Werner H.-J. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Phys Chem Chem Phys 2006, 8: 4072-4078.
    • (2006) Phys Chem Chem Phys , vol.8 , pp. 4072-4078
    • Hill, J.G.1    Platts, J.A.2    Werner, H.-J.3
  • 93
    • 38849142022 scopus 로고    scopus 로고
    • Structure and binding energies of the porphine dimer
    • Mück-Lichtenfeld C, Grimme S. Structure and binding energies of the porphine dimer. Mol Phys 2007, 105: 2793-2798.
    • (2007) Mol Phys , vol.105 , pp. 2793-2798
    • Mück-Lichtenfeld, C.1    Grimme, S.2
  • 94
    • 77952733827 scopus 로고    scopus 로고
    • Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
    • Goerigk L, Grimme S. Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes. J Chem Phys 2010, 132: 184103.
    • (2010) J Chem Phys , vol.132 , pp. 184103
    • Goerigk, L.1    Grimme, S.2
  • 95
    • 0001812255 scopus 로고
    • A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
    • Head-Gordon M, Rico RJ, Oumi M, Lee TJ. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions. Chem Phys Lett 1994, 219: 21-29.
    • (1994) Chem Phys Lett , vol.219 , pp. 21-29
    • Head-Gordon, M.1    Rico, R.J.2    Oumi, M.3    Lee, T.J.4
  • 96
    • 57349152168 scopus 로고    scopus 로고
    • Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate
    • Goerigk L, Grimme S. Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate. Chem Phys Chem 2008, 9: 2467-2470.
    • (2008) Chem Phys Chem , vol.9 , pp. 2467-2470
    • Goerigk, L.1    Grimme, S.2
  • 97
    • 10844225583 scopus 로고
    • The second-order approximate coupled cluster singles and doubles model CC2
    • Christiansen O, Koch H, Jørgensen P. The second-order approximate coupled cluster singles and doubles model CC2. Chem Phys Lett 1995, 243: 409-418.
    • (1995) Chem Phys Lett , vol.243 , pp. 409-418
    • Christiansen, O.1    Koch, H.2    Jørgensen, P.3
  • 98
    • 35349027730 scopus 로고    scopus 로고
    • JW. Simplified reference wave functions for multireference perturbation theory
    • Robinson D, McDouall J. JW. Simplified reference wave functions for multireference perturbation theory. J Phys Chem A 2007, 111: 9815-9822.
    • (2007) J Phys Chem A , vol.111 , pp. 9815-9822
    • Robinson, D.1    McDouall, J.2
  • 99
    • 6344235244 scopus 로고
    • Multireference Møller-Plesset method
    • Hirao K. Multireference Møller-Plesset method. Chem Phys Lett 1992, 190: 374-380.
    • (1992) Chem Phys Lett , vol.190 , pp. 374-380
    • Hirao, K.1
  • 100
    • 79851471448 scopus 로고    scopus 로고
    • Spin component scaling in multiconfiguration perturbation theory
    • Szabados A, Nagy P. Spin component scaling in multiconfiguration perturbation theory. J Phys Chem A 2011, 115: 523-534.
    • (2011) J Phys Chem A , vol.115 , pp. 523-534
    • Szabados, A.1    Nagy, P.2
  • 101
    • 34250817103 scopus 로고
    • A new mixing of Hartree-Fock and local density-functional theories
    • Becke AD. A new mixing of Hartree-Fock and local density-functional theories. J Chem Phys 1993, 98: 1372-1377.
    • (1993) J Chem Phys , vol.98 , pp. 1372-1377
    • Becke, A.D.1
  • 103
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke AD. Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 1993, 98: 5648-5652.
    • (1993) J Chem Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 104
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J Phys Chem 1994, 98: 11623-11627.
    • (1994) J Phys Chem , vol.98 , pp. 11623-11627
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 105
    • 31144454180 scopus 로고    scopus 로고
    • Semiempirical hybrid density functional with perturbative second-order correlation
    • Grimme S. Semiempirical hybrid density functional with perturbative second-order correlation. J Chem Phys 2006, 124: 034108.
    • (2006) J Chem Phys , vol.124 , pp. 034108
    • Grimme, S.1
  • 106
    • 2942538032 scopus 로고    scopus 로고
    • Doubly hybrid meta DFT: new multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics
    • Zhao Y, Lynch BJ, Truhlar DG. Doubly hybrid meta DFT: new multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics. J Phys Chem A 2003, 108: 4786-4791.
    • (2003) J Phys Chem A , vol.108 , pp. 4786-4791
    • Zhao, Y.1    Lynch, B.J.2    Truhlar, D.G.3
  • 107
    • 35949004857 scopus 로고
    • Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion
    • Görling A, Levy M. Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion. Phys Rev B 1993, 47: 13105-13113.
    • (1993) Phys Rev B , vol.47 , pp. 13105-13113
    • Görling, A.1    Levy, M.2
  • 108
    • 26544475305 scopus 로고
    • Exact Kohn-Sham scheme based on perturbation theory
    • Görling A, Levy M. Exact Kohn-Sham scheme based on perturbation theory. Phys Rev A 1994, 50: 196-204.
    • (1994) Phys Rev A , vol.50 , pp. 196-204
    • Görling, A.1    Levy, M.2
  • 109
    • 79951804124 scopus 로고    scopus 로고
    • Double-hybrid density-functional theory made rigorous
    • Sharkas K, Toulouse J, Savin A. Double-hybrid density-functional theory made rigorous. J Chem Phys 2011, 134: 064113.
    • (2011) J Chem Phys , vol.134 , pp. 064113
    • Sharkas, K.1    Toulouse, J.2    Savin, A.3
  • 110
    • 80052950351 scopus 로고    scopus 로고
    • Rationale for a new class of double-hybrid approximations in density-functional theory
    • Toulouse J, Sharkas K, Bremond E, Adamo C. Rationale for a new class of double-hybrid approximations in density-functional theory. J Chem Phys 2011, 135: 101102.
    • (2011) J Chem Phys , vol.135 , pp. 101102
    • Toulouse, J.1    Sharkas, K.2    Bremond, E.3    Adamo, C.4
  • 111
    • 79952981826 scopus 로고    scopus 로고
    • A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
    • Goerigk L, Grimme S. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. Phys Chem Chem Phys 2011, 13: 6670-6688.
    • (2011) Phys Chem Chem Phys , vol.13 , pp. 6670-6688
    • Goerigk, L.1    Grimme, S.2
  • 112
    • 47149091127 scopus 로고    scopus 로고
    • Semiempirical double-hybrid density functional with improved description of long-range correlation
    • Benighaus T, Jr R. AD, Lochan RC, Chai J.-D, Head-Gordon M. Semiempirical double-hybrid density functional with improved description of long-range correlation. J Phys Chem A 2008, 112: 2702-2712.
    • (2008) J Phys Chem A , vol.112 , pp. 2702-2712
    • Benighaus, T.1    Jr, R.A.D.2    Lochan, R.C.3    Chai, J.-D.4    Head-Gordon, M.5
  • 113
    • 78650086794 scopus 로고    scopus 로고
    • DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction
    • Kozuch S, Gruzman D, Martin JML. DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction. J Phys Chem C 2010, 114: 20801-20808.
    • (2010) J Phys Chem C , vol.114 , pp. 20801-20808
    • Kozuch, S.1    Gruzman, D.2    Martin, J.M.L.3
  • 114
    • 80052799626 scopus 로고    scopus 로고
    • Obtaining good performance with triple-ζ-type basis sets in double-hybrid density functional theory procedures
    • Chan B, Radom L. Obtaining good performance with triple-ζ-type basis sets in double-hybrid density functional theory procedures. J Chem Theory Comput 2011, 7: 2852-2863.
    • (2011) J Chem Theory Comput , vol.7 , pp. 2852-2863
    • Chan, B.1    Radom, L.2
  • 115
    • 81255128956 scopus 로고    scopus 로고
    • ML. DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
    • Kozuch S, Martin J. ML. DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections. Phys Chem Chem Phys 2011, 13: 20104-20107.
    • (2011) Phys Chem Chem Phys , vol.13 , pp. 20104-20107
    • Kozuch, S.1    Martin, J.2
  • 116
    • 84855574249 scopus 로고    scopus 로고
    • Electron correlation methods based on the random phase approximation
    • Eshuis H, Bates JE, Furche F. Electron correlation methods based on the random phase approximation. Theor Chem Acc 2012, 131: 1084.
    • (2012) Theor Chem Acc , vol.131 , pp. 1084
    • Eshuis, H.1    Bates, J.E.2    Furche, F.3
  • 117
    • 77950125926 scopus 로고    scopus 로고
    • A General database for main group thermochemistry, kinetics, and noncovalent interactions - assessment of common and reparameterized (meta-)GGA density functionals
    • Goerigk L, Grimme S. A General database for main group thermochemistry, kinetics, and noncovalent interactions - assessment of common and reparameterized (meta-)GGA density functionals. J Chem Theory Comput 2010, 6: 107-126.
    • (2010) J Chem Theory Comput , vol.6 , pp. 107-126
    • Goerigk, L.1    Grimme, S.2
  • 119
    • 66749135884 scopus 로고    scopus 로고
    • Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
    • Goerigk L, Moellmann J, Grimme S. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals. Phys Chem Chem Phys 2009, 11: 4611-4620.
    • (2009) Phys Chem Chem Phys , vol.11 , pp. 4611-4620
    • Goerigk, L.1    Moellmann, J.2    Grimme, S.3
  • 120
    • 39349108218 scopus 로고    scopus 로고
    • Double-hybrid density functional theory for excited electronic states of molecules
    • Grimme S, Neese F. Double-hybrid density functional theory for excited electronic states of molecules. J Chem Phys 2007, 127: 154116.
    • (2007) J Chem Phys , vol.127 , pp. 154116
    • Grimme, S.1    Neese, F.2
  • 121
    • 58149147157 scopus 로고    scopus 로고
    • ML: 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
    • Karton A, Tarnopolsky A, Lamere JF, Schatz GC, Martin J. ML: 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 2008, 112: 12868-12886.
    • (2008) J Phys Chem A , vol.112 , pp. 12868-12886
    • Karton, A.1    Tarnopolsky, A.2    Lamere, J.F.3    Schatz, G.C.4    Martin, J.5
  • 122
    • 77955373433 scopus 로고    scopus 로고
    • Paracyclophanes as model compounds for strongly interacting π-systems. Part 1. Pseudo ortho-dihydroxy[2.2]paracyclophane
    • Schon C, Roth W, Fischer I, Pfister J, Kaiser C, Fink RF, Engels B. Paracyclophanes as model compounds for strongly interacting π-systems. Part 1. Pseudo ortho-dihydroxy[2.2]paracyclophane. Phys Chem Chem Phys 2010, 12: 9339-9346.
    • (2010) Phys Chem Chem Phys , vol.12 , pp. 9339-9346
    • Schon, C.1    Roth, W.2    Fischer, I.3    Pfister, J.4    Kaiser, C.5    Fink, R.F.6    Engels, B.7
  • 123
    • 79954605861 scopus 로고    scopus 로고
    • Paracyclophanes as model compounds for strongly interacting π-systems, Part 3: Influence of the substitution pattern on photoabsorption properties
    • Pfister J, Schon C, Roth W, Kaiser C, Lambert C, Gruss K, Braunschweig H, Fischer I, Fink RF, Engels B. Paracyclophanes as model compounds for strongly interacting π-systems, Part 3: Influence of the substitution pattern on photoabsorption properties. J Phys Chem A 2011, 115: 3583-3591.
    • (2011) J Phys Chem A , vol.115 , pp. 3583-3591
    • Pfister, J.1    Schon, C.2    Roth, W.3    Kaiser, C.4    Lambert, C.5    Gruss, K.6    Braunschweig, H.7    Fischer, I.8    Fink, R.F.9    Engels, B.10
  • 124
    • 0000216001 scopus 로고
    • Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
    • Vosko SH, Wilk L, Nusair M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 1980, 58: 1200-1211.
    • (1980) Can J Phys , vol.58 , pp. 1200-1211
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 125
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 1988, 37: 785-789.
    • (1988) Phys Rev B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.