42 lines
2.1 KiB
TeX
42 lines
2.1 KiB
TeX
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\documentclass[10pt]{letter}
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\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{HTML}{009900}
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\begin{document}
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\begin{letter}%
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{To the Editors of the Journal of Chemical Theory and Computation}
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\opening{Dear Editors,}
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\justifying
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Please find enclosed our manuscript entitled
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\begin{quote}
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\textit{``Chemically-Accurate Excitation Energies With Small Basis Sets''},
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\end{quote}
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which we would like you to consider as a Regular Article in the \textit{Journal of Chemical Theory and Computation}.
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This contribution nicely fits in the \textit{``Quantum Electronic Structure''} section.
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Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry.
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In the present article, we show that, by combining selected configuration interaction methods and the recently proposed density-based basis set correction [see Giner et al., J. Chem. Phys. 149 (2018) 194301] one can obtain chemically-accurate vertical and adiabatic excitation energies with typically augmented double-$\zeta$ basis sets.
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This nicely complements our recent investigation on ground-state properties [see Loos et al., J. Phys. Chem. Lett. 10 (2019) 2931] which has evidenced that one recovers quintuple-$\zeta$ quality atomization and correlation energies with triple-$\zeta$ basis sets for a much lower computational cost than F12 methods.
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The present density-based correction relies on short-range correlation density functionals (with multideterminant reference) from range-separated density-functional theory to capture the missing part of the short-range correlation effects, a consequence of the incompleteness of the one-electron basis set.
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We suggest Sandip Sharma, David Tew, Claudia Filippi, Eric Neuscamman and Emmanuel Fromager as potential referees.
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This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors.
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We look forward to hearing from you.
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\closing{Sincerely, the authors.}
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\end{letter}
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\end{document}
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