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Revision/ExPerspective.bib
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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Denis Jacquemin at 2020-01-29 16:18:37 +0100
%% Created for Pierre-Francois Loos at 2020-01-31 09:10:22 +0100
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Abstract = { Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state analogues of ground state scaled second-order M{\o}ller--Plesset (MP2) methods. The first approach employs two parameters to scale the two spin components of the direct term of CIS(D), starting from the two-parameter spin-component scaled (SCS) MP2 ground state, and is termed SCS--CIS(D). An efficient resolution-of-the-identity (RI) implementation of this approach is described. The second approach employs a single parameter to scale only the opposite-spin direct term of CIS(D), starting from the one-parameter scaled opposite-spin (SOS) MP2 ground state, and is called SOS--CIS(D). By utilizing auxiliary basis expansions and a Laplace transform, a fourth-order algorithm for SOS--CIS(D) is described and implemented. The parameters that describe SCS--CIS(D) and SOS--CIS(D) are optimized based on a training set that includes valence excitations of various organic molecules and Rydberg transitions of water and ammonia, and they significantly improve upon CIS(D) itself. The accuracy of the two methods is found to be comparable. This arises from a strong correlation between the same-spin and the opposite-spin portions of the excitation energy terms. The methods are successfully applied to the zincbacteriochlorin--bacteriochlorin charge-transfer transition, for which time-dependent density functional theory, with presently available exchange-correlation functionals, is known to fail. The methods are also successfully applied to describe various electronic transitions outside of the training set. The efficiency of the SOS--CIS(D) and the auxiliary basis implementation of CIS(D) and SCS--CIS(D) are confirmed with a series of timing tests. },
Author = {Rhee, Young Min and Head-Gordon, Martin},
Date-Added = {2020-01-29 14:08:57 +0100},
Date-Modified = {2020-01-29 14:08:57 +0100},
Date-Modified = {2020-01-31 09:10:12 +0100},
Doi = {10.1021/jp068409j},
Eprint = {http://dx.doi.org/10.1021/jp068409j},
Journal = {J. Phys. Chem. A},
Pages = {5314-5326},
Title = {Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles:  Efficient and Reliable Excitation Energy Methods},
Title = {Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods},
Url = {http://dx.doi.org/10.1021/jp068409j},
Volume = {111},
Year = {2007},

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Revision/SI.tex
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\begin{longtable}{lccllcc}
\caption{
\label{Table-1}
Results obtained in previous benchmarks of wavefunction (and BSE) approaches. We report the tested method, the year of publication, the set used (both number of excited states
and number and nature of the molecules), the selected benchmark, the obtained MAE (in eV), and the reference. S ans T stands for singlet and triplet respectively, and are specified
only when the separated statistics are given in the original corks. Further details can be found in these works. We do not intend to list all previous benchmarks, nor all results obtained
in all works, but to illustrate the of results that have been reached.}
Non-exhaustive list of previous benchmark studies of wavefunction (and BSE) methods.
We report the method, the year of publication, the characteristics of the set (both number of excited states and nature of the molecules), the benchmark set, the MAE (in eV), and the reference values.
S ans T stands for singlet and triplet respectively, and are specified only when the separated statistics are provided in the original work.
Further details can be found in the corresponding studies (references provided).}
\\
\hline
\hline
Method & Year & No.~of ES & No.~of molecules & Benchmark & MAE (eV) & Ref. \\
Method & Year & No.~of ES & No.~of molecules & Benchmark set & MAE (eV) & Ref. \\
\hline
\endfirsthead
\hline
\hline
Method & Year & No.~of ES & No.~of molecules & Benchmark & MAE (eV) & Ref. \\
Method & Year & No.~of ES & No.~of molecules & Benchmark set & MAE (eV) & Ref. \\
\hline
\endhead
\hline \multicolumn{7}{l}{Continued on next page} \\