Gradient-corrected density functional

Bray, M. R., Deeth, R. J., Paget, V. J., Sheen, P. D., 1996, The Relative Performance of the Local Density Approximation and Gradient Corrected Density Functional Theory for Computing Metal-Ligand Distances in Werner-Type and Organometallic Complexes , Int. J. Quant. Chem., 61, 85. 

Johnson, B. G., Frisch, M. J., 1993, Analytic Second Derivatives of the Gradient-Corrected Density Functional Energy. Effect of Quadrature Weight Derivatives , Chem. Phys. Lett., 216, 133. 

Laasonen, K., Parrinello, M., Car, R., Lee, C., Vanderbilt, D., 1993, Structures of Small Water Clusters Using Gradient-Corrected Density Functional Theory , Chem. Phys. Lett., 207, 208. 

Laasonen, K., F. Csajka, and M. Parrinello. 1992. Water dimer properties in the gradient-corrected density functional theory. Chem. Phys. Lett. 194,172. 

Borane stibine adducts, 240-241 Borazine (B3N3He), 226, 227 BP86 (gradient corrected density function), 178... 

Another gradient-corrected density functional study of reversible dioxygen binding and reversible 0-0 bond cleavage has been carried out for Cu2(p-T 2 r 2... 

As it is now very well known, accurate studies of the water-water interaction by means of ab-initio techniques require the use of larger and flexible basis sets and methods which consider correlation effects [85,94-96], Since high level ab-initio post-Hartree-Fock calculations are unfeasible because of their high computational cost for systems with many degrees of freedom, Density Functional Theory, more economical from the computational point of view, is being more and more considered as a viable alternative. Recently, we have presented [97] results of structural parameters and vibrational frequencies for the water clusters (H20) , n=2 to 8, using the DFT method with gradient corrected density functionals. 

Gradient Corrected Density Functional Models See Non-Local Density Functional Models. 

Eriksson, L. A., Pettersson, L. G. M., Siegbahn, P E. M., Wahlgren, U., 1995, On the Accuracy of Gradient Corrected Density Functional Methods for Transition Metal Complexes , J. Chem. Phys., 102, 872. 

Non-local density functional models or gradient corrected density functional models = density functional models which take explicitly into account the nonuniformity in electron distributions, thus improving on the local density model. 

Guan J, Casida ME, Salahub DR (1995) 11-Electron Local and Gradient-Corrected Density-Functional Calculations of Na n Dipole Polarizabilities for n=l-6, Phys Rev B, 52 2185-2200... 

Sprik M, Hutter J, Parrinello M (1996) Ab initio molecular dynamics simulation of liquid water comparison of three gradient-corrected density functionals, J Chem Phys 105 1142-1152... 

All of the gradient-corrected density functional methods provide very fine estimates of the barrier for Reaction 4.1. In particnlar, B3LYP = 23-27 kcal mori), 2-23-25 MPW1K12 = 24.4 kcal mol-i), andKMLYP E = 21-22 kcal mor ) produce excellent valnes. OLYP and 03LYP, however, overestimate the barrier by 4-8 kcal mol . The recently developed functionals that acconnt... 

If not mentioned otherwise, all the calculations presented in the next sections use the original Car-Parrinello scheme based on (gradient-corrected) density functional theory in the framework of a pseudo potential approach and a basis set of plane waves. 

The case of a very weakly re-hydrogen bonded fluorobenzene-methanol complex. A gradient-corrected density functional and MP2 study of the ground electronic state potential energy surface118... 

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