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Journal Article
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2015, Volume 142, Issue 4, p. 044115
The potential energy curve of the F2 molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial... 
Potential energy | Computer simulation | Fluorine | Mathematical analysis | Determinants | Wave functions | Configuration interaction | Nodes | Physics - Chemical Physics | Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2016, Volume 144, Issue 15, p. 151103
All-electron Fixed-node Diffusion Monte Carlo calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are... 
Water chemistry | Configuration interaction | Mathematical analysis | Upper bounds | Nodes | or physical chemistry | Chemical Sciences | Theoretical and | ERRORS | MONTE CARLO METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | GROUND STATES | COMPUTERIZED SIMULATION | MOLECULES | WAVE FUNCTIONS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2017, Volume 147, Issue 3, p. 034101
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 6, p. 064103
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small... 
QUANTUM MONTE-CARLO | BK METHOD | CONSTRUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MULTIREFERENCE MOLLER-PLESSET | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | ENERGIES | ELECTRONIC STATES | EXCITED-STATES | Algorithms | Configuration interaction | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2018, Volume 149, Issue 3, p. 034108
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2018, Volume 14, Issue 8, pp. 4176 - 4182
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 14, p. 144118
By combining extrapolated selected configuration interaction (sCI) energies obtained with the Configuration Interaction using a Perturbative Selection made... 
DENSITY FUNCTIONALS | QUANTUM MONTE-CARLO | MULTIREFERENCE CONFIGURATION-INTERACTION | METHYLENE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | BUTADIENE | CHEMISTRY, PHYSICAL | ETHENE | COUPLED-CLUSTER CALCULATIONS | EXCITED-STATES | ELECTRONIC STATES | Organic chemistry | Ammonia | Dimers | Algorithms | Excitation | Configuration interaction
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 09/2019, Volume 15, Issue 9, pp. 4896 - 4906
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small,... 
WAVE-FUNCTIONS | POTENTIAL FUNCTION | PERTURBATION CI | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | OPTIMIZATION | THIOFORMALDEHYDE | ELECTRONIC-STRUCTURE | CIPSI METHOD | MOLECULES | Matching | Organic chemistry | Monte Carlo method | Adiabatic flow | Parameters | Wave functions | Excitation | Configuration interaction | Perturbation | Optimization | Physics
Journal Article