Distributed approximating functional approach to fitting and predicting potential surfaces. 1. Atom-atom potentials (Chem. Phys. Letters 252 (1996) 62)

Interpolated ab initio quantum scattering for the reaction of OH with HCl

“…Kouri and co-workers [35][36][37] have used a distributed approximating functional ͑DAF͒ technique to fit potential energy surfaces. Compared to traditional functional fitting methods, this approach involves only a few parameters.…”

Theoretical study of Van der Waals complexes of Al atom with N2

“…To assess this procedure, the Al-N 2 and Al ϩ -N 2 QCISD͑T,fc͒ potential energy curves were fitted by means of the distributed approximating functional ͑DAF͒ method. 15 The second derivatives calculated at the fitted minima give Al-N 2 vibrational stretching frequencies of 44 and 97 cm Ϫ1 for Al-N 2 and Al ϩ -N 2 , respectively. These are slightly less than the MP2 frequencies: 52 and 110 cm Ϫ1 , in accordance with the smaller QCISD͑T͒ D e relative to MP2.…”

Distributed approximating functional fit of the H3 ab initio potential-energy data of Liu and Siegbahn

“…No a priori assumption about the distribuion of grid points is made. We first discuss the general procedure for constructing the DAF fit [29][30][31] and then describe how the parameters are set to obtain a fit that is ''well tempered. ''…”

“…10,11,[29][30][31][32][33][34] The basic concepts underlying the theory can perhaps best be illustrated by first considering the standard basis set representation of functions of a vector x in the domain. Here one expresses the desired function, f (x), in the form…”