Quantum Monte Carlo binding energies for silicon hydrides

Abstract

Quantum Monte Carlo calculations of molecular electron affinities: First-row hydrides

Quantum Monte Carlo determination of the atomization energy and heat of formation of propargyl radical

“…[10][11][12][13][14]23 More specifically, ECP-DMC studies of second row bond energies and electron affinities have been reported which agree well with experiment. [23][24][25] The DMC method is relatively insensitive to choice of basis set for the independent-particle part of the trial function. With a single-reference wave function, we used a basis set of 69 functions, comparable to a cc-pVTZ basis set, for single-point energy calculations.…”

A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion

“…[49][50][51][52][53][54] More specifically, ECP-DMC studies of second row bond energies and electron affinities have been reported which agree well with experiment 54,55 and have been able to distinguish between alternative experimental analyses. 56 The DMC method is relatively insensitive to choice of basis set for the independent-particle part of the trial function. With a singlereference wave function, we used a cc-pVTZ basis set 57 with no F functions for single-point energy calculations.…”

“…Factors that may account for the limited application of computational methods to this system are difficulties encountered with some basis set ab initio methods in treating negative ions of molecules containing nitrogen and oxygen atoms. Motivated by success with quantum Monte Carlo ͑QMC͒ in the diffusion Monte Carlo ͑DMC͒ approach in treating negative ions 28 -30 and, in particular, accurate determinations of atomization energies of molecular systems, [31][32][33][34] we undertook the present study to characterize more fully this important system of biological interest.…”

Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

“…In addition to Cr, SBK ECPs were also used for C and O. The reliability of these functions for first-and second-row atoms is well established [13,39,40].…”

“…The TopMod program requires a wavefunction file generated by Gaussian98 [39]. With evaluation of the ELF grid file and identification of the different basins and associated attractors, TopMod calculates the electron population in the different molecular space partitions or basins.…”