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Source: Journal of Chemical Physics. 2016. Vol. 145, № 11. P. 114309-1-114309-16
Type: статьи в журналах
Date: 2016
Description:
Full 9-dimensional ab initio potential energy surfaces for the methane molecule are constructed using extended electronic structure coupled-cluster calculations with various series of basis sets follo
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Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2015. Vol. 164. P. 207-220
Type: статьи в журналах
Date: 2015
Description:
Accurate basis set convergence of first-principles predictions of rotationally resolved spectra at high energy range is a common challenging issue for variational methods. In this paper, a detailed co
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