Reliable radical stabilization energies from diffusion Monte Carlo calculations

2020 ◽  
Vol 41 (27) ◽  
pp. 2378-2382
Author(s):  
Manolo C. Per ◽  
Emily K. Fletcher ◽  
Ellen T. Swann ◽  
Deidre M. Cleland
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations ◽  
Stabilization Energies

scholarly journals Diffusion Monte Carlo Calculations for Rare-earths: Hartree-Fock, Hybrid B3LYP, and Long-range Corrected LC-BLYP Functional

2016 ◽  
Vol 10 (1) ◽  
pp. 5-10
Author(s):  
Nagat Elkahwagy ◽  
Atif Ismail ◽  
S. M. A. Maize ◽  
K. R. Mahmoud
Keyword(s):  
Monte Carlo ◽  
Long Range ◽  
Rare Earths ◽  
Diffusion Monte Carlo ◽  
Hartree Fock ◽  
Monte Carlo Calculations

Diffusion Monte-Carlo Calculations of Quasi-Bound States of Rare Gas-Halogen Clusters: a Diabatic Approach

2005 ◽  
pp. 93-102
Author(s):  
C. García-Rizo ◽  
M. I. Hernández ◽  
A. García-Vela ◽  
N. Halberstadt ◽  
P. Villarreal ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Bound States ◽  
Rare Gas ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations

Diabatic diffusion Monte Carlo calculations of the energy and structure of the Cl 2 He n ( n =1–10) clusters

1999 ◽  
Vol 493 (1-3) ◽  
pp. 125-132 ◽  
Author(s):  
C. Garcı́a-Rizo ◽  
M.I. Hernández ◽  
A. Garcı́a-Vela ◽  
P. Villarreal ◽  
G. Delgado-Barrio
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations

scholarly journals Density functional embedding for periodic and nonperiodic diffusion Monte Carlo calculations

2018 ◽  
Vol 98 (8) ◽  
Author(s):  
Katharina Doblhoff-Dier ◽  
Geert-Jan Kroes ◽  
Florian Libisch
Keyword(s):  
Monte Carlo ◽  
Density Functional ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations

Diffusion Monte Carlo Calculations of Zero-Point Structures of Partially Deuterated Isotopologues of H7+

2014 ◽  
Vol 118 (28) ◽  
pp. 8221-8226 ◽  
Author(s):  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Monte Carlo ◽  
Zero Point ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations

H2on corrugated graphene: Diffusion Monte Carlo calculations

2013 ◽  
Vol 88 (4) ◽  
Author(s):  
M. C. Gordillo
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations

Computation of nodal surfaces in fixed-node diffusion Monte Carlo calculations using a genetic algorithm

2010 ◽  
Vol 12 (39) ◽  
pp. 12450 ◽  
Author(s):  
Jordan A. Ramilowski ◽  
David Farrelly
Keyword(s):  
Genetic Algorithm ◽  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations ◽  
Nodal Surfaces ◽  
Fixed Node

Reaction path zero‐point energy from diffusion Monte Carlo calculations

1995 ◽  
Vol 102 (4) ◽  
pp. 1592-1596 ◽  
Author(s):  
Jonathon K. Gregory ◽  
David J. Wales ◽  
David C. Clary
Keyword(s):  
Monte Carlo ◽  
Reaction Path ◽  
Zero Point ◽  
Zero Point Energy ◽  
Diffusion Monte Carlo ◽  
Point Energy ◽  
Monte Carlo Calculations
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