Essentials of Computational Chemistry

8.6 GENERAL PERFORMANCE OVERVIEW OF DFT 297
Table 8.7 (continued)
Abbreviation Comments Reference(s)
Lap MGGA correlation functionals that include a
dependence on the Laplacian of the density
in addition to its gradient, typically denoted
either Lap1 or Lap3 depending on version.
LG Lacks and Gordon’s GGA correlation
functional.
LT2A Local square kinetic energy density exchange
functional depending only on the kinetic
energy density (i.e., not at all on the electron
density).
LYP Lee, Yang, and Parr’s GGA correlation
functional based on the CS functional but
depending only on the density.
mPBE Adamo and Barone’s modification of PBE
exchange with PBE correlation.
Proynov, E. I., Sirois, S., and
Salahub, D. R. 1997. Int. J.
Quantum Chem., 64, 427.
Lacks, D. J. and Gordon, R. G.
1993. Phys. Rev. A, 47, 4681.
Maximoff,S.N.,Enzerhof,M.,
Scuseria, G. E. 2002. J. Chem.
Phys., 117, 3074.
Lee, C., Yang, W., and Parr, R. G.
1988. Phys. Rev. B, 37, 785.
Adamo, C. and Barone, V. 2002.
J. Chem. Phys., 116, 5933.
mPW Adamo and Barone’s modification of PW. Adamo, C. and Barone, V. 1998.
J. Chem. Phys., 108, 664.
MPW1K Optimization of mPW1PW91 for kinetics of Lynch, B. J., Fast, P. L., Harris,
H-atom abstractions by using 42.8% HF M., and Truhlar, D. G. 2000. J.
exchange instead of default 25% and the
6-31+G(d,p) basis set.
Phys. Chem. A, 104, 4811.
mPW1N Optimization of mPW1PW91 for
Kormos,B.L.andCramer,C.J.
halide/haloalkane nucleophilic substitution 2002. J. Phys. Org. Chem., 15,
reactions by using 40.6% HF exchange
instead of default 25% and the 6-31+G(d)
basis set.
712.
MPW1S Optimization of mPW1PW91 for sugar Lynch, B. J., Zhao, Y., and
conformational analysis by using 6% HF Truhlar, D. G. 2003. J. Phys.
exchange instead of default 25% and the
6-31+G(d,p) basis set.
Chem. A, 107, 1384.
O Handy and Cohen OPTX GGA exchange Handy, N. C. and Cohen, A. J.
functional including two optimized
parameters
2001. Mol. Phys., 99, 403.
O3LYP ACM functional discussed in more detail in Hoe, W.-M., Cohen, A. J., and
Section 8.4.3.
Handy, N. C. 2001. Chem.
Phys. Lett., 341, 319.
P Perdew’s 1986 GGA exchange functional. Perdew, J. P. 1986. Phys. Rev. B,
33, 8822
P86 Perdew’s 1986 GGA correlation functional. Perdew, J. P. 1986. Phys. Rev. B,
33, 8822
PBE Perdew, Burke, and Enzerhof GGA
Perdew, J. P., Burke, K., and
exchange-correlation functional.
Enzerhof, M. 1996. Phys. Rev.
Lett., 77, 3865 and erratum
1997. ibid., 78, 1396.
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