From 9f71fbd08f00dddc38438e054839a327d2b404de Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 2 Nov 2019 18:20:32 +0100 Subject: [PATCH] ADC --- Manuscript/ExPerspective.bib | 12 +++++++++++- Manuscript/ExPerspective.tex | 9 +++++---- 2 files changed, 16 insertions(+), 5 deletions(-) diff --git a/Manuscript/ExPerspective.bib b/Manuscript/ExPerspective.bib index dc229f5..ae60b67 100644 --- a/Manuscript/ExPerspective.bib +++ b/Manuscript/ExPerspective.bib @@ -1,7 +1,7 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2019-11-02 15:06:53 +0100 +%% Created for Pierre-Francois Loos at 2019-11-02 18:20:13 +0100 %% Saved with string encoding Unicode (UTF-8) @@ -82,6 +82,16 @@ @string{theo = {J. Mol. Struct. (THEOCHEM)}} +@article{Hir04, + Author = {Hirata, S.}, + Date-Added = {2019-11-02 18:19:16 +0100}, + Date-Modified = {2019-11-02 18:19:16 +0100}, + Journal = JCP, + Pages = {51--59}, + Title = {Higher-Order Equation-of-Motion Coupled-Cluster Methods}, + Volume = 121, + Year = 2004} + @article{Loo20, Author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin}, Date-Added = {2019-11-01 22:39:34 +0100}, diff --git a/Manuscript/ExPerspective.tex b/Manuscript/ExPerspective.tex index 58db3a7..53afe71 100644 --- a/Manuscript/ExPerspective.tex +++ b/Manuscript/ExPerspective.tex @@ -183,10 +183,11 @@ Despite all of this, TD-DFT is still nowadays the most employed excited-state me %%%%%%%%%%%%%%%%%% %%% CC METHODS %%% %%%%%%%%%%%%%%%%%% -Thanks to the development of coupled cluster (CC) response theory, \cite{Koc90} and the huge growth of computer power, equation-of-motion coupled cluster with singles and doubles (EOM-CCSD) \cite{Sta93} became mainstream in the 2000's. -EOM-CCSD gradient were also quickly available. \cite{Sta95} -Its third-order version EOM-CCSDT was also implemented and provides high accuracy at a significant higher cost. \cite{Nog87} -Although extremely expensive and tedious to implement, higher orders are also technically possible for small systems thanks to automatically-generated code. \cite{Kuc91} +Thanks to the development of coupled cluster (CC) response theory, \cite{Koc90} and the huge growth of computational ressources, equation-of-motion coupled cluster with singles and doubles (EOM-CCSD) \cite{Sta93} became mainstream in the 2000's. +EOM-CCSD gradients were also quickly available. \cite{Sta95} +Its third-order version, EOM-CCSDT, was also implemented and provides, at a significant higher cost, high accuracy for single excitations. \cite{Nog87} +Thanks to the introduction of triples, EOM-CCSDT also provides qualitative results for double excitations, a feature that is completely absent from EOM-CCSD. \cite{Loo19c} +Although extremely expensive and tedious to implement, higher orders are also technically possible for small systems thanks to automatically-generated code. \cite{Kuc91, Hir04, } The EOM-CC family of methods was quickly followed by a slightly computationally lighter family with in front line the second-order CC2 method \cite{Chr95} and its third-order extension CC3 \cite{Chr95b} with formal computational scaling of $N^5$ and $N^7$ compared to $N^6$ and $N^8$ for EOM-CCSD and EOM-CCSDT, respectively. %%%%%%%%%%%%%%%%%%%