45 lines
2.2 KiB
TeX
45 lines
2.2 KiB
TeX
\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 Physical Chemistry Letters}
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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{``A Density-Based Basis Set Correction For Wave Function Theory''},
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\end{quote}
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which we would like you to consider as a Letter in the \textit{Journal of Physical Chemistry Letters}.
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This contribution fits nicely in the section \textit{``Spectroscopy and Photochemistry; General theory''}.
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One of the most fundamental drawbacks of conventional wave function methods is the slow convergence of energies and properties with respect to the one-electron basis set.
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As proposed by Kutzelnigg more than thirty years ago, one can introduce explicitly the interelectronic distance $r_{12}$ to significantly speed up the convergence.
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However, significant computational overheads are introduced by the large auxiliary basis used to resolve three- and four-electron integrals.
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In this Letter, we describe a drastically different approach which combines density-functional theory (DFT) and wave function methods.
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The present universal, density-based basis set incompleteness correction, which can be applied to any wave function method, relies on short-range correlation density functionals from range-separated DFT to estimate the basis set incompleteness error.
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Our results clearly demonstrate that the present basis set correction recovers quintuple-$\zeta$ quality atomization and correlation energies with triple-$\zeta$ basis sets for a much cheaper computational cost compared to explicitly-correlated F12 methods.
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Because of the large impact of our work, we expect it to be of interest to a wide audience within the chemistry community and beyond.
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We suggest Paola Gori-Giorgi, Tim Gould, David Tew, Emmanuel Fromager and Seiichiro Ten-no 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 soon.
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\closing{Sincerely, the authors.}
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\end{letter}
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\end{document}
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