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C. Density functional descriptions

Subsections

C..1 B86: X $\alpha\beta\gamma$
C..2 B86MGC: X $\alpha\beta\gamma$ with Modified Gradient Correction
C..3 B86R: X $\alpha\beta\gamma$ Re-optimised
C..4 B88: Becke 1988 Exchange Functional
C..5 B88C: Becke 1988 Correlation Functional
C..6 B95: Becke 1995 Correlation Functional
C..7 B97DF: Density functional part of B97
C..8 B97RDF: Density functional part of B97 Re-parameterized by Hamprecht et al
C..9 BR: Becke-Roussel Exchange Functional
C..10 BRUEG: Becke-Roussel Exchange Functional -- Uniform Electron Gas Limit
C..11 BW: Becke-Wigner Exchange-Correlation Functional
C..12 CS1: Colle-Salvetti correlation functional
C..13 CS2: Colle-Salvetti correlation functional
C..14 DIRAC: Slater-Dirac Exchange Energy
C..15 G96: Gill's 1996 Gradient Corrected Exchange Functional
C..16 HCTH120: Handy least squares fitted functional
C..17 HCTH147: Handy least squares fitted functional
C..18 HCTH93: Handy least squares fitted functional
C..19 LTA: Local $\tau$ Approximation
C..20 LYP: Lee, Yang and Parr Correlation Functional
C..21 MK00: Exchange Functional for Accurate Virtual Orbital Energies
C..22 MK00B: Exchange Functional for Accurate Virtual Orbital Energies
C..23 P86:
C..24 PBEC: PBE Correlation Functional
C..25 PBEX: PBE Exchange Functional
C..26 PBEXREV: Revised PBE Exchange Functional
C..27 PW86:
C..28 PW91C: Perdew-Wang 1991 GGA Correlation Functional
C..29 PW91X: Perdew-Wang 1991 GGA Exchange Functional
C..30 PW92C: Perdew-Wang 1992 GGA Correlation Functional
C..31 STEST: Test for number of electrons
C..32 TH1: Tozer and Handy 1998
C..33 TH2:
C..34 TH3:
C..35 TH4:
C..36 THGFC:
C..37 THGFCFO:
C..38 THGFCO:
C..39 THGFL:
C..40 VSXC:
C..41 VWN3: Vosko-Wilk-Nusair (1980) III local correlation energy
C..42 VWN5: Vosko-Wilk-Nusair (1980) V local correlation energy

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Sep 24, 2008