A new parametrization of exchange–correlation generalized gradient approximation functionals

A new “HCTH” generalized gradient approximation (GGA) functional is presented. Its 15 parameters have been refined against data from a training set containing 407 atomic and molecular systems. We believe that the much enhanced training set means that the new functional HCTH/407 has a much greater universality than previous GGA functionals. Statistical data is presented for the 407 set for the new functional, as well as other functionals.

[1]  G. Frenking,et al.  The calculation of bond dissociation energies of transition metal complexes using isostructural reactions , 1995 .

[2]  Branko Ruscic,et al.  Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X , 1998 .

[3]  G. Frenking,et al.  Structures and Bond Energies of the Transition-Metal Carbonyls M(CO)5 (M = Fe, Ru, Os) and M(CO)4 (M = Ni, Pd, Pt) , 1995 .

[4]  Axel D. Becke,et al.  A new inhomogeneity parameter in density-functional theory , 1998 .

[5]  Michiel Sprik,et al.  New generalized gradient approximation functionals , 2000 .

[6]  M. Quack,et al.  HF dimer: Empirically refined analytical potential energy and dipole hypersurfaces from ab initio calculations , 1998 .

[7]  L. Curtiss,et al.  Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation , 1997 .

[8]  Krishnan Raghavachari,et al.  Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities , 1998 .

[9]  A. Becke.  Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals , 1997 .

[10]  Jürgen Gauss,et al.  The prediction of molecular equilibrium structures by the standard electronic wave functions , 1997 .

[11]  Nicholas C. Handy,et al.  Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities , 1998 .

[12]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[13]  K. Schofield,et al.  A reevaluation of the vaporization behavior of sodium oxide and the bond strengths of NaO and Na2O: Implications for the mass spectrometric analyses of alkali/oxygen systems , 1991 .

[14]  A. Daniel Boese,et al.  Predicting the binding energies of H-bonded complexes: A comparative DFT study , 1999 .

[15]  L. Curtiss,et al.  Assessment of Gaussian-3 and density functional theories for a larger experimental test set , 2000 .

[16]  Axel D. Becke,et al.  Simulation of delocalized exchange by local density functionals , 2000 .

[17]  Jan M. L. Martin.  Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = LiF) , 1997 .

[18]  Hans Peter Lüthi,et al.  The MP2 limit correction applied to coupled cluster calculations of the electronic dissociation energies of the hydrogen fluoride and water dimers , 1999 .

[19]  Fred A. Hamprecht,et al.  Development and assessment of new exchange-correlation functionals , 1998 .

[20]  M. W. Chase.  NIST‐JANAF Thermochemical Tables for Oxygen Fluorides , 1996 .

[21]  L. Operti,et al.  Thermochemical properties of gas-phase MgOH and MgO determined by fourier transform mass spectrometry , 1989 .

[22]  Krishnan Raghavachari,et al.  Gaussian-2 theory for molecular energies of first- and second-row compounds , 1991 .

[23]  S. Grimme,et al.  Comment on “Assessment of exchange correlation functionals” [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160–166] , 2000 .

[24]  Kristine Pierloot,et al.  THEORETICAL STUDY OF THE CHEMICAL BONDING IN NI(C2H4) AND FERROCENE , 1995 .

[25]  N. Handy,et al.  Assessment of exchange correlation functionals , 2000 .