From 74e5b207115e434907e7d952facc8e362cce2e9a Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Wed, 8 Jun 2022 10:00:08 +0200 Subject: [PATCH] update --- Manuscript/CBD.tex | 2 +- Manuscript/sup-CBD.tex | 32 +++++++++++++++----------------- References/Manohar_2008.pdf | Bin 511507 -> 519952 bytes 3 files changed, 16 insertions(+), 18 deletions(-) diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index ef5078a..2fa2239 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -140,7 +140,7 @@ Finally, another option to deal with these chemical scenarios is to rely on the One can address part of this issue by increasing the excitation order or by complementing the spin-incomplete configuration set with the missing configurations. \cite{Sears_2003,Casanova_2008,Huix-Rotllant_2010,Li_2010,Li_2011a,Li_2011b,Zhang_2015,Lee_2018} %both solutions being associated with an increased computational cost. -\alert{It is also important to note that we can obtain insights into the electronic structure with the number of unpaired electrons using Head-Gordon \cite{Head-Gordon_2003} index which provide a quantification of the polyradical character associated to a given electronic state. \cite{Orms_2018}} +\alert{Note that we can quantify the polyradical character associated to a given electronic state using Head-Gordon \cite{Head-Gordon_2003} index that provide a measure of the number of unpaired electrons.\cite{Orms_2018}} In the present work, we define highly-accurate reference values and investigate the accuracy of each family of computational methods mentioned above on the automerization barrier and the low-lying excited states of CBD at the {\Dtwo} and {\Dfour} ground-state geometries. diff --git a/Manuscript/sup-CBD.tex b/Manuscript/sup-CBD.tex index 243c410..5262d6e 100644 --- a/Manuscript/sup-CBD.tex +++ b/Manuscript/sup-CBD.tex @@ -203,34 +203,32 @@ CCSDT & $-0.25$ & \alert{$-0.022$} & $0.014$ & $0.391$ & $0.005$ & $0.131$ & $0. CC4 & $-0.11$ & \alert{$0.000$} & $0.003$ & $0.105$ & & $0.011$ & $-0.013$ \\ CCSDTQ & $0.00$ & & $0.000$ & $0.000$ & $0.000$ & $0.000$ & $0.000$ \\[0.1cm] %CIPSI & & $-0.001\pm 0.030$ & $0.017\pm 0.035$ & $-0.120\pm 0.090$ & $0.025\pm 0.029$ & $0.130\pm 0.050$ & \\ -\bf{TBE} & $[\bf{8.93}]$\fnm[1] & \alert{$[\bf{1.433}]$}\fnm[2] & $[\bf{3.125}]$\fnm[3] & $[\bf{4.038}]$\fnm[3] & $[\bf{0.144}]$\fnm[4] & $[\bf{1.500}]$\fnm[3] & $[\bf{1.849}]$\fnm[3] \\[0.1cm] -Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] & $0.266$\fnm[5] & $1.664$\fnm[5] & $1.910$\fnm[5] \\ - & $10.35$\fnm[6] & $1.576$\fnm[6] & $3.141$\fnm[6] & $3.796$\fnm[6] & $0.217$\fnm[6] & $1.123$\fnm[6] & $1.799$\fnm[6]\\ - & $9.58$\fnm[7]& $1.456$\fnm[7] & $3.285$\fnm[7] & $4.334$\fnm[7] & $0.083$\fnm[7] & $1.621$\fnm[7] & $1.930$\fnm[7] \\ - & $7.48$\fnm[8]& $1.654$\fnm[8] & $3.416$\fnm[8] & $4.360$\fnm[8] & $0.369$\fnm[8] & $1.824$\fnm[8] & $2.143$\fnm[8] \\ +\bf{TBE} & $[\bf{8.93}]$\fnm[1] & \alert{$[\bf{1.433}]$}\fnm[2] & $[\bf{3.125}]$\fnm[1] & $[\bf{4.038}]$\fnm[1] & $[\bf{0.144}]$\fnm[2] & $[\bf{1.500}]$\fnm[1] & $[\bf{1.849}]$\fnm[1] \\[0.1cm] +Literature & $8.53$\fnm[3] & $1.573$\fnm[3] & $3.208$\fnm[3] & $4.247$\fnm[3] & $0.266$\fnm[3] & $1.664$\fnm[3] & $1.910$\fnm[3] \\ + & $10.35$\fnm[4] & $1.576$\fnm[4] & $3.141$\fnm[4] & $3.796$\fnm[4] & $0.217$\fnm[4] & $1.123$\fnm[4] & $1.799$\fnm[4]\\ + & $9.58$\fnm[5]& $1.456$\fnm[5] & $3.285$\fnm[5] & $4.334$\fnm[5] & $0.083$\fnm[5] & $1.621$\fnm[5] & $1.930$\fnm[5] \\ + & \alert{$7.50$}\fnm[6] & \alert{$1.654$}\fnm[6] & \alert{$3.416$}\fnm[6] & \alert{$4.360$}\fnm[6] & \alert{$0.369$}\fnm[6] & \alert{$1.824$}\fnm[6] & \alert{$2.143$}\fnm[6]\\ + & \alert{$9.36$}\fnm[7] & \alert{$1.516$}\fnm[7] & \alert{$3.260$}\fnm[7] & \alert{$4.205$}\fnm[7] & \alert{$0.163$}\fnm[7] & \alert{$1.530$}\fnm[7] & \alert{$1.921$}\fnm[7]\\ + & \alert{$9.91$}\fnm[8] & \alert{$1.475$}\fnm[8] & \alert{$3.215$}\fnm[8] & \alert{$4.176$}\fnm[8] & \alert{$0.098$}\fnm[8] & \alert{$1.456$}\fnm[8] & \alert{$1.853$}\fnm[8]\\ & & \alert{$1.403$}\fnm[9] & \alert{$3.120$}\fnm[9] & \alert{$4.127$}\fnm[9] & \alert{$0.023$}\fnm[9] & \alert{$1.406$}\fnm[9] & \alert{$1.751$}\fnm[9] \\ & & & & & \alert{$0.062$}\fnm[10] & &\\ & & & & & \alert{$0.219$}\fnm[11] & & \\ - & $7.5$\fnm[12] & $1.654$\fnm[12] & $3.416$\fnm[12] & $4.360$\fnm[12] & $0.369$\fnm[12] & $1.824$\fnm[12] & $2.143$\fnm[12]\\ - & $9.4$\fnm[13] & $1.516$\fnm[13] & $3.260$\fnm[13] & $4.205$\fnm[13] & $0.163$\fnm[13] & $1.530$\fnm[13] & $1.921$\fnm[13]\\ - & $9.9$\fnm[14] & $1.475$\fnm[14] & $3.215$\fnm[14] & $4.176$\fnm[14] & $0.098$\fnm[14] & $1.456$\fnm[14] & $1.853$\fnm[14]\\ \end{tabular} \end{ruledtabular} \fnt[1]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.} +% \fnt[2]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.} +% \fnt[3]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.} \fnt[2]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.} - \fnt[3]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.} - \fnt[4]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.} - \fnt[5]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-s/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} - \fnt[6]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-x/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} - \fnt[7]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(3)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} - \fnt[8]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} + \fnt[3]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-s/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} + \fnt[4]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-x/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} + \fnt[5]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(3)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} + \fnt[6]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} + \fnt[7]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD(fT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} + \fnt[8]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD(dT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} \fnt[9]{Value obtained from Ref.~\onlinecite{Gulania_2021} at the EOM-DEA-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} \fnt[10]{Value obtained from Ref.~\onlinecite{Ajala_2017} at the DEA-EOM-CC(3p-1h)/cc-pVDZ level with the geometry obtained at the CCSD/cc-pVDZ level.} \fnt[11]{Value obtained from Ref.~\onlinecite{Ajala_2017} at the DEA-EOM-CC(4p-2h)/cc-pVDZ level with the geometry obtained at the CCSD/cc-pVDZ level.} - \fnt[12]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} - \fnt[13]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD(fT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} - \fnt[14]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD(dT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} \end{table*} %\end{squeezetable} diff --git a/References/Manohar_2008.pdf b/References/Manohar_2008.pdf index 8153a67816452e0fbcc885815b4b42a94abf8b48..9a474fe4df9795e13bfe74a03af8a112507711ea 100644 GIT binary patch delta 6696 zcmbtZ2|SeD_qU8~6pF}Fo@7aj*=I~;A10MuvTHDQMvSFJLy4D2NQ06Wr6fyHM2JKy zl`R#LkZdWhWU1ft%#g~v^zZ+CeB7CP&vWkmp6#AsA1v?M0hher1YaNw*dfH2?Z zO9c?d6j$)S0oB=^^20muxpz#d{@} zN~2TgRPZxGhvq{E7yRLvxsCnYy?^EaF;G{BQ+=Ev7&wS>9?#sVZ2$s<(i9-D*$~+0 zAwX!DzB4d+PB=4Z2DTF%UeCaczyUoAGh)EOgZ(?wdFd=5C7{>`T?BPrDF1~N6g{4O zN+#C~OxgsFS7mX;6WItLy_iBGGyiW=xLF$(@yEELFyLqcTfV4fHNO@uFi40m7-s&%zTb7;p@ceU{%) z1_tvZjNeek8VqL6iT+6$%w>;wR|tNK&o%(l<`GN!ryu>U^zr``!hUq`f0I6*ZHB)h zeHQ6r>7SVRm*X#%_^tskgkO(NEMYA^zF{&eIvr2uf&99YJ*cFx zz8zu@4eVicDi7jcyafK!J-h%Eg`K+-|4&{5@>}o{6qX$WH~&HyMyvk4n-It>a|zkQo*aB0o!#He}AgCqZgFwppj$@3Tvwjm;_M#==%XSmZ~g&_PxtD3w`9+KfgbRZ%FEDw2p)MI)`10fbqAqX*TA4lwib z_<+seTedr<*qQy$+X3HU-> z#t`Rk8!#TQ;uv5zpC7RU8f39P0bX7Uv)^l%o%C25v5$w?N%e81y8&1<5kTnC{JdGq zC;+iwix}eEodH6kv(gEO4vx@s_o9QcMKJWdKq-)@PLOyI+6x&R8jDlG5^$;jID&Zb zI94tP_|rk*dBcM_sfnoLt5EzA2htCV7S`3Rd?%Jua-UPL9gB#^`!ke-Tc4fE-2Jdg zsZsb~uzL3@^)=H4zB(fY)#+AOv6IuHhi=IRPX~(HG6>GtM=jA`_nqxA^1hS&s`AzF zw822zQh7I1nCe=a5uQUd^TLE^&VXi>EU~p${@_p!e2|AoP@!GS^wlt|ID^7x92vg8 zHYBmVCJ`5z8!dOfB+Z=X+HrJlr(D~}2Fv}!BS-Q$cTX~wt4ywpULhSIWr#K}so!Md zS72^nl_AbJXJ0g^xv67{my)$QGCQ^}um0G8XW%E%0ri&Tm-p7IUp*`kEoC6RHV1i0 zBu8oKv^|2qG`77}yI`-f%SXYfGt0`!6RVbRt7KnsNUaY=R0KM1(LpCj(zq3FVP9oF zb)@W}OZJ~_uT`=dI87RJzh$K0IMi&t^1b}}i<>Kt)VqYXy>OPcj1=N_*Gk7Y#>H1H ziJA7am_z}VdAVa0%_}FfP0j8KA!l~$45m>~Rk2?(KEs9eh6?&D);tZlt8cNl5pGe4 zvFb@H4l0AIyg3k4Cw@ey1{HbHP2M2rKDWkR#!AJq7v#{ z{$gX5v7&z~<0~Uxj-VsY%K_JI!EZgJDACJx(yZu?B>F4t{&9KD~`H8oA1 z*~x(vOL2JEubAN#h1M059EtkC#le5FmUz=o=-6kX8{;fTaJK84XjqiKWA?JPWcS{; zcU`8&ip)McqBfkoZP5Kk@Xp5Z;w8tC5}^gOQ@WfAR^BOY@xysC!^2jseQuwt+PhXC zGMiPqyMKDunBq|5S*@6}R$X30mk|}>924@^r&kqKChg)V_U6^>?Y?X@3UGYj;VAAr z^Ko^AmwiGlEXjALd-_z*-s*0du|ckAKkmX@l5(HiLs+^cbU9BDG(mzR(^DAnB@r-XLvZH zrJJ!5uf!*LD9uyMEx>^zY^a z9b>iewREX6e!C-6fAT#Bu)MRJA>qrCxtb_TpK)9dZ7qpZkfPCBO6-N&AGQJm<1C49|GEb6h#PsV9WaN#BUw z7QgomH*aJHC3&TIon%j>RZO>|1*O$-JF+F&DcNGDL?7No1QYi8@Oj6UE7_Jxmo)+f z@XJoeZmPA|6Sv2vka>ms8D(gTj8Oe8$=5Qzhe}u4qJ41ruoB_6nDWrU+e^C@$AWLJ z?-Uz7EL`pX-tiz~O(mQm!&u!FCtFvgbV9%y=6P6n%_%_MOWs^Wioc(KHhftP)+Fqr z5nV1qWM8eVqwwC!ADXJ+}tVz7L*_rIO(n{0b zC|^Dua8M9V&@eu^PEpKgyNs@OyCHG=4b6R;`*hBmF1_f}%&@$aT$W~SR6z>a9)chz zVwfM9J@@hwbK^ae2AKyGj83*OgP0B~=}Hc37~8*O&y;eRRBKk7g=H05WaxDl*Qg!U z*G;F{YB|V-jP^W8ywy`))M$G`_$W zxZ8idshsqAz0dlCNpeXpNt{V>mv-)=wTQK(UGlzU)Qt2{^q_dOdrY^e)v}lTt<=n!6|z9V2Gs5w zI%`Xvs?+to(PIqt9vj8Ns5Jcq{n&d3X3v^C&G(cw7B?>O>~mAZ=HklhGYel@SzXp^ z{gZfm>)nG{`%Zt}AgFfC@>rU9hq%MW;f-dS1~SadKbSdoVxwIHr3P4DWpEa zqsOVJA-kjRT3*hkuE46{kS(cpg&pGMhUJYDLKAY+iqj}QHAZA`WQEYDXY{~z<>4VM z%LdRcl_>xl7vr= zqaLFd)Hka~smH2|GAaWrb3+i5lv%FXz^RUpZSVW1+NOZ;UJS!J2FO+umz7>|Kt9kf z=hM@U9g#glui-r-Dj3^SMMKa1uJz_TXv{z1P;Iq${c361Rb3)qqeN?RdUxiJJKPBB zg|#J?M@}d7*KO#J9kZLH&cwr*;a9_-keIc0QBL~#`YZH%xQw)}y$ZPM@FDC?&dC!e zvy?G8PjVi)hZj#4Gn%v&DA9!*>@aFd6^Pr|ETm4^efO4;U80$qPvUp3^S5#-Pd@%- z=U>}m zU9qXbM#$@q*9x!U4ws@lj~7fi`zL=nK6oAd+DPGL!eEzG$nMV_4=2KhE6z`xpALEz z$RG5wW1#G#Ws0Mfef#75S9W>54?kpnC@J4PRB1u6*}F&BJf zS61c9aA1&zw~fU&l8=(l*Vn`av}|c^BU~h$#Mi_o)LrS>TTh#P^_R{8(cA%JOxBG_ znCcqh*z5X9+0nC0wzlt!4!Ja-G@Cwg{jqhlbw=yU)~M^}@a_k89_V5Wgf^wEYFM>N zzWKgLd7~v13sZk(+nZ)ys(Okrf6*MyjV$`YMt=zcYgb(DTv`dntdU< zGq+M>B5XEe+G)H#eqhLG(kLlCRwL-3z|4nWMQ@kBu210~r=cWuE~lL9USp9^_B)?E zYa4(Kvj8u;yRX+iu-Ic2Rtp*PLcJI4M|A-UdlVcAKFm}3d?H|1o&61mLgAox8uS1@ z0Ms5QvdF*%0t)OP%r8JA4uwWzzayTT!-4e~^pVA2ZcY{INB=m7L92odXZ9QenA-${ zgF50r5vroW`t-*+ENby#u&nOaJRQ`4n8$=eLao>N6{wZjL%MkEE0WRO@RB@pAp=W^(kHs!RkHywIMbaUvlGL~Af%OOh zi_}xqA&>|p5}JgQDpUlt!Zi7~F7M2#)7Pc+y!sh^L^av#Y