New generalized gradient approximation functionals
Published in The Journal of Chemical Physics • Jan 22, 2000
NobleIDNI0P37W54R74S46
Authors:,,
A. Daniel Boese
Nikos L. Doltsinis
Nicholas C. Handy
Abstract
New generalized gradient approximation (GGA) functionals are reported, using the expansion form of A. D. Becke, J. Chem. Phys. 107, 8554 (1997), with 15 linear parameters. Our original such GGA functional, called HCTH, was determined through a least squares refinement to data of 93 systems. Here, th...
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