Related Experiment Video
Updated: Apr 17, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy
Soohaeng Yoo Willow1, Jinmei Zhang2, Edward F Valeev2
1Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Abstract:
A stochastic algorithm is proposed that can compute the basis-set-incompleteness correction to the second-order many-body perturbation (MP2) energy of a polyatomic molecule. It evaluates the sum of two-, three-, and four-electron integrals over an explicit function of electron-electron distances by a Monte Carlo (MC) integration at an operation cost per MC step increasing only quadratically with size. The method can reproduce the corrections to the MP2/cc-pVTZ energies of H2O, CH4, and C6H6 within a few mEh after several million MC steps. It circumvents the resolution-of-the-identity approximation to the nonfactorable three-electron integrals usually necessary in the conventional explicitly correlated (R12 or F12) methods.
More Related Videos
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
05:51Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Related Concept Videos
Energy Associated With a Charge Distribution
Molecular Orbital Theory II
Free Energy Changes for Nonstandard States
Propagation of Uncertainty from Systematic Error
Propagation of Uncertainty from Random Error
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...