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C. Density functional descriptions

Subsections

C..1 ALYP: Lee, Yang and Parr Correlation Functional
C..2 B86MGC: X $\alpha\beta\gamma$ with Modified Gradient Correction
C..3 B86R: X $\alpha\beta\gamma$ Re-optimised
C..4 B86: X $\alpha\beta\gamma$
C..5 B88CMASK:
C..6 B88C: Becke88 Correlation Functional
C..7 B88: Becke88 Exchange Functional
C..8 B95: Becke95 Correlation Functional
C..9 B97R: Density functional part of B97 Re-parameterized by Hamprecht et al
C..10 B97: Density functional part of B97
C..11 BR: Becke-Roussel Exchange Functional
C..12 BRUEG: Becke-Roussel Exchange Functional -- Uniform Electron Gas Limit
C..13 BW: Becke-Wigner Exchange-Correlation Functional
C..14 CS1: Colle-Salvetti correlation functional
C..15 CS2: Colle-Salvetti correlation functional
C..16 DIRAC: Slater-Dirac Exchange Energy
C..17 G96: Gill's 1996 Gradient Corrected Exchange Functional
C..18 HCTH120: Handy least squares fitted functional
C..19 HCTH147: Handy least squares fitted functional
C..20 HCTH93: Handy least squares fitted functional
C..21 LTA: Local $\tau$ Approximation
C..22 LYP: Lee, Yang and Parr Correlation Functional
C..23 MK00B: Exchange Functional for Accurate Virtual Orbital Energies
C..24 MK00: Exchange Functional for Accurate Virtual Orbital Energies
C..25 P86:
C..26 PBEC: PBE Correlation Functional
C..27 PBEXREV: Revised PBE Exchange Functional
C..28 PBEX: PBE Exchange Functional
C..29 PW86:
C..30 PW91C: Perdew-Wang 1991 GGA Correlation Functional
C..31 PW91X: Perdew-Wang 1991 GGA Exchange Functional
C..32 PW92C: Perdew-Wang 1992 GGA Correlation Functional
C..33 STEST: Test for number of electrons
C..34 TH1: Tozer and Handy 1998
C..35 TH2:
C..36 TH3:
C..37 TH4:
C..38 THGFCFO:
C..39 THGFCO:
C..40 THGFC:
C..41 THGFL:
C..42 VSXC:
C..43 VWN3: Vosko-Wilk-Nusair (1980) III local correlation energy
C..44 VWN5: Vosko-Wilk-Nusair (1980) V local correlation energy

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Oct 10, 2007