MOLPRO

CONTENTS
xxxi
C.6 B95: Becke 1995 Correlation Functional . . . . . . . . . . . . . . . . . . . . 417
C.7 B97DF: Density functional part of B97 . . . . . . . . . . . . . . . . . . . . . 418
C.8 B97RDF: Density functional part of B97 Re-parameterized by Hamprecht et al 420
C.9 BR: Becke-Roussel Exchange Functional . . . . . . . . . . . . . . . . . . . . . 422
C.10 BRUEG: Becke-Roussel Exchange Functional — Uniform Electron Gas Limit . 423
C.11 BW: Becke-Wigner Exchange-Correlation Functional . . . . . . . . . . . . . . 423
C.12 CS1: Colle-Salvetti correlation functional . . . . . . . . . . . . . . . . . . . . 423
C.13 CS2: Colle-Salvetti correlation functional . . . . . . . . . . . . . . . . . . . . 424
C.14 DIRAC: Slater-Dirac Exchange Energy . . . . . . . . . . . . . . . . . . . . . 424
C.15 ECERF: Short-range LDA correlation functional . . . . . . . . . . . . . . . . . 424
C.16 EXERF: Short-range LDA correlation functional . . . . . . . . . . . . . . . . . 425
C.17 G96: Gill’s 1996 Gradient Corrected Exchange Functional . . . . . . . . . . . 426
C.18 HCTH120: Handy least squares fitted functional . . . . . . . . . . . . . . . . . 426
C.19 HCTH147: Handy least squares fitted functional . . . . . . . . . . . . . . . . . 428
C.20 HCTH93: Handy least squares fitted functional . . . . . . . . . . . . . . . . . 430
C.21 LTA: Local τ Approximation . . . . . . . . . . . . . . . . . . . . . . . . . . . 432
C.22 LYP: Lee, Yang and Parr Correlation Functional . . . . . . . . . . . . . . . . . 432
C.23 MK00: Exchange Functional for Accurate Virtual Orbital Energies . . . . . . . 433
C.24 MK00B: Exchange Functional for Accurate Virtual Orbital Energies . . . . . . 433
C.25 P86: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 433
C.26 PBEC: PBE Correlation Functional . . . . . . . . . . . . . . . . . . . . . . . . 435
C.27 PBEX: PBE Exchange Functional . . . . . . . . . . . . . . . . . . . . . . . . 438
C.28 PBEXREV: Revised PBE Exchange Functional . . . . . . . . . . . . . . . . . 438
C.29 PW86: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 439
C.30 PW91C: Perdew-Wang 1991 GGA Correlation Functional . . . . . . . . . . . . 439
C.31 PW91X: Perdew-Wang 1991 GGA Exchange Functional . . . . . . . . . . . . 442
C.32 PW92C: Perdew-Wang 1992 GGA Correlation Functional . . . . . . . . . . . . 443
C.33 STEST: Test for number of electrons . . . . . . . . . . . . . . . . . . . . . . . 444
C.34 TH1: Tozer and Handy 1998 . . . . . . . . . . . . . . . . . . . . . . . . . . . 444
C.35 TH2: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 445
C.36 TH3: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 446
C.37 TH4: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 447
C.38 THGFC: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448
C.39 THGFCFO: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448
C.40 THGFCO: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 449