Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations
about
Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280-7800 cm(-1)).The first potential energy surfaces for the C6H(-)-H2 and C6H(-)-He collisional systems and their corresponding inelastic cross sections.Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels.A highly accurate ab initio potential energy surface for methane.Communication: Fitting potential energy surfaces with fundamental invariant neural network.Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach
P2860
Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations
description
article
@en
im März 2015 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2015
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name
Explicitly correlated MRCI-F12 ...... ional vibrational calculations
@en
Explicitly correlated MRCI-F12 ...... ional vibrational calculations
@nl
type
label
Explicitly correlated MRCI-F12 ...... ional vibrational calculations
@en
Explicitly correlated MRCI-F12 ...... ional vibrational calculations
@nl
prefLabel
Explicitly correlated MRCI-F12 ...... ional vibrational calculations
@en
Explicitly correlated MRCI-F12 ...... ional vibrational calculations
@nl
P2093
P2860
P1433
P1476
Explicitly correlated MRCI-F12 ...... ional vibrational calculations
@en
P2093
Carrington Tucker
Moumita Majumder
Richard Dawes
Samuel E. Hegger
Xiao-Gang Wang
P2860
P304
P356
10.1080/00268976.2015.1015642
P577
2015-03-05T00:00:00Z