Open AccessFull-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics
Author(s) -
Riccardo Conte,
Paul L. Houston,
Chen Qu,
Jeffrey Li,
Joel M. Bowman
Publication year - 2020
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0037175
Subject(s) - semiclassical physics , diffusion monte carlo , potential energy surface , zero point energy , saddle point , physics , potential energy , statistical physics , ab initio , monte carlo method , stationary point , quantum monte carlo , quantum mechanics , density functional theory , ab initio quantum chemistry methods , quantum , monte carlo molecular modeling , mathematics , molecule , mathematical analysis , geometry , statistics , markov chain monte carlo