loos/srDFT_GW
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

SSE

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-10-04 10:23:38 +02:00
parent 26553e3ab2
commit 868744cfdc
2 changed files with 5 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
Manuscript/GW-srDFT.tex
View File

@ -409,6 +409,10 @@ Moreover, the infinitesimal $\eta$ has been set to zero.
\label{sec:res}
%%%%%%%%%%%%%%%%%%%%%%%%
In this section, we study a subset of atoms and molecules from the GW100 test set.
In particular, we study the 20 smallest molecules of the GW100 set, a subset that we label as GW20.
We also study the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) which are also part of the GW100 test set.
%%% TABLE I %%%
\begin{squeezetable}
\begin{table*}
@ -550,7 +554,7 @@ The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are
\begin{figure*}
\includegraphics[width=\linewidth]{DNA}
\caption{
Error (in eV) with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values in the IPs of the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) computed at the {\GOWO}@PBE level of theory for various basis sets.
Error (in eV) with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values fort the IPs of the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) computed at the {\GOWO}@PBE level of theory for various basis sets.
\label{fig:DNA}
}
\end{figure*}

BIN
References/Sham_1983.pdf Normal file
View File

Binary file not shown.