From bfffa331cb8171642a135d3fb85af9d485dc81d6 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 28 Mar 2019 16:45:38 +0100 Subject: [PATCH] entered data for N2 at CCSD(T) level for vdz and vtz --- Big_data/Large_core/vdz/data_CC_vtz_g09 | 68 ------------------------ Manuscript/G2-srDFT.pdf | Bin 476568 -> 476715 bytes Manuscript/G2-srDFT.tex | 9 ++++ 3 files changed, 9 insertions(+), 68 deletions(-) delete mode 100644 Big_data/Large_core/vdz/data_CC_vtz_g09 diff --git a/Big_data/Large_core/vdz/data_CC_vtz_g09 b/Big_data/Large_core/vdz/data_CC_vtz_g09 deleted file mode 100644 index 94978ad..0000000 --- a/Big_data/Large_core/vdz/data_CC_vtz_g09 +++ /dev/null @@ -1,68 +0,0 @@ -Be -0.14618427014D+02 -BeH -0.15195686182D+02 -C -0.37780672288D+02 -C2H2 -0.77187424777D+02 -C2H4 -0.78438651809D+02 -C2H6 -0.79674403076D+02 -CH -0.38410308029D+02 -CH2_1A1 -0.39061274557D+02 -CH2_3B1 -0.39077790529D+02 -CH3 -0.39760940464D+02 -CH3Cl -0.49956590421D+03 -CH4 -0.40438079050D+02 -CN -0.92567381680D+02 -CO -0.11315552855D+03 -CO2 -0.18832717173D+03 -CS -0.43569269106D+03 -Cl -0.45967175706D+03 -Cl2 -0.91942662216D+03 -ClF -0.55937982069D+03 -ClO -0.53473433032D+03 -F -0.99620306531D+02 -F2 -0.19929566025D+03 -H -0.499809811302 -H2CO -0.11433367415D+03 -H2O -0.76332201440D+02 -H2O2 -0.15135850867D+03 -H2S -0.39893538128D+03 -H3COH -0.11555070830D+03 -H3CSH -0.43816891028D+03 -HCN -0.93275068419D+02 -HCO -0.11368404050D+03 -HCl -0.46033719189D+03 -HF -0.10033835076D+03 -HOCl -0.53539466875D+03 -Li -7.43267885824 -Li2 -0.14903171909D+02 -LiF -0.10726353496D+03 -LiH -0.80223156578D+01 -Mg -0.19964707698D+03 -N -0.54514566274D+02 -N2 -0.10937387164D+03 -N2H4 -0.11169862476D+03 -NH -0.55140575957D+02 -NH2 -0.55793569123D+02 -NH3 -0.56473175905D+02 -NO -0.12971694091D+03 -Na -161.857995939 -Na2 -0.32374184885D+03 -NaCl -0.62167841032D+03 -O -0.74973856232D+02 -O2 -0.15012866633D+03 -OH -0.75637659905D+02 -P -0.34082095217D+03 -P2 -0.68180706100D+03 -PH2 -0.34205649591D+03 -PH3 -0.34269244896D+03 -S -0.39765326254D+03 -S2 -0.79545520243D+03 -SO -0.47280969666D+03 -SO2 -0.54797085254D+03 -Si -0.28893303775D+03 -Si2 -0.57797799428D+03 -Si2H6 -0.58169482092D+03 -SiH2_1A1 -0.29017069717D+03 -SiH2_3B1 -0.29013876207D+03 -SiH3 -0.29078647253D+03 -SiH4 -0.29143734995D+03 -SiO -0.36419480876D+03 diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index 18a3b9f970fdf6e0ee71ed382303d3f9344d0a06..953bd3952038cdc1816f89bbb286192883ee6828 100644 GIT binary patch delta 6617 zcmV;~87AhKiyfXExlT4B} zj;DvFIXJfLXzE95*-85EyAVkbvM8I9&^XhRK^R=@e%SqXv7#)_3R(OzdUiN^x(`|x zUU-A1I6N(gtk4DvOC+4(sgvSeN#pm2FGjL?>+auLgkup#2N9KaPAEr3rBHxZf3=Lm zvG(Q9&tC40D1>TZ8ZAp_~`uU#npNJ zbah()z4$7TZ(}FE1 ztso9=<53uG@6!mq5eDHtjhGfZhqQ4Ve5h-MUL~hBu0SJ|ui_z$D-Yz$M1Y3-Fsf2Nf#-|(z;I(eOV#wc**-q%lKkfm5Qn87y|gvD*qZ*4VN zplodI4RjLL;E36zG$JD75#TMw~RZ(nz<9)C!HvLmFxJY_d@!f31YdgAs0u5fC!( zs!k=d8YH_GNHkQXQ5^->XH7U9v>Ced*VL*iRP6Y`W2(<-Ic$j|L~a|lAW4>|T)-DR-D zpr*OM8KyVsB#-qff15Z?NN2Mt=z?^=O;29#j**M4LFWSOpsj6;SG0}7xUtQMUOuZ@ zVO6Lf3=Gst*|Pe4bUsKsl^{<-N9{})N9|-k@|?jDvmwtmTKN$2zdhRT?NZ?c zBI-WcMFMib9#oo74+h-^a2w_3iuQm`HLop!&a5r`dLg`Af2xqXtJ5b-eYx6;*tq*aRHWisY$3oKN4}lLb@}Fc63*}W#pOUeYTWA$i#`c zh)X9PMG0{&e-g5K6y73EQv-Ed#vDMHd_gR^VCqR0L*o{bv`>Mx&l!rzp zB_)Lo{?ls>ZH(|H@n~0QWFFE8IDj13qT*0c4!3H2e`u^zPnO1q20vfhik3|B1{55BCZ~|97ETxW#n|B}7j|u(5tbR5AA<)*0Jq%VSsjz*3AU z$F+&XOfjac6#3@W*v6-aw)^f%RwW< z%Ew6-Bhk z@qP3{0_1W|<{|B~T~vc7cJZx}bZBF*C!|2ge{^LU<`kVq-Q_fBfl(v7qAj4fsxm$s z*nC;xGB5Z2JJcOMG0`U`$^>+i2lTV~zQwCdp3e3QBV9&bv9T2ss2vk$ zf6{lI>6}uL_LmEI;9|qMY}DzJ2sSIsQs10cDACHU2ezE&yF6fn zS3Ku7YOUV4YIplTQ ze@&_NtxQ@zVnu?K-S|=gip|;ZN0?A!+4^(J(0X(Qgp0jX$;TG;Las<`xCe(%h&btS z-6LH4!Q{bYc6)x)G&oPM$F97(s2>g{r=msBrZOzwN7B z8^R1`>p}K+>uSK+sx@zyUo8hNe}m-gE$U*r>T=Rmmw$#JpW`4SD{l#^6Lctk6G7CU zsPCq~-F`@J;d||N{q1%xO6lR-^`;oNp{qvM?EkL*-c?KAT1VFm$B(?+Gg#c=Fn~%9 zs4X(V%7G3Zx<;bMRDq!>qHc+S5@T)Tkg)?Ybh4xo;m!fM1mlc`VqTpSWyC_54wbPJoEtuXvq6w#+a+QH{BbRu z1gt}3yhsOb=dGjJSIt?6L2S>AV;jzxYhasm_c^fSb3{eZ65}AXe`mNC)0`u-o966| zye;R>oZT}y?;cQCH*oDGX1JE-+#MBc8srV`_J|{pZ$C^S*f|W1HEF9tuv){0luZi{*XY2xZBr+yNZJWi1_dy>LNy0>IacG3`O4 zjBpIaQLr>58*bs6z&Zp)Gb^r-c|YG}R>PK?Hk`+mD_ypse@a=I56p4XtFG?qKRx0> z>pxx0(uYLQzZ>{&L!XT{?-P9so_p@b)!cIeDB|xCm`EfNEYE_0V;Dz#S!;Fu;@K7y z)O8`bZLphWs3v0;4CkEsKC$W8@*<--DuV$b27|aWST`=Vzu4+*dc?q>FX1>W zZ9?q87-=uUI7=@tj;`o>Yd^d;@7i{htv)B$ubBbW-@)cw9TzD?S6_JF_A|}8T&oSP z9Lq6swB|zxYEXQ0Fn0cRBZryBpFrb~W7HE{l zIK@tMf9}WOGJY9tON?hQlRM^pC>nBNzKz~2CRkip?t>xHqZWv8WJ$w7Xe3gbNnVHC zKFgSBxr&o3HwZm~4`Q;6iy~$tNCOflht2#}QOngbsPLPDr*{pK%sO8R3P+2{C6Ns* z7+|d|Fc{7F$t2f|Y(dH-&-#_yYq0G23BgDzguX0_EI}a;oZIoRQe8#Rp5aF^pQWF{x{(QmPJ*TM$2`_kwva!)v5}lu&fmE&rOCguJ%V9v094W~>&U!f# zzrtlNg?d2F#NwXfaj26+@?uYh>ct>Mkr-Mppr+l`MpRC&sf?j00_$+k&DxS?c-9jT zqm}JvU#?w|aJ^j2#!K=Uxxrt&2YHQ5ce#6kd@m5LT1=ESPLUCE8(E(N6PhAFe^l{X zB1Oi&y5xUr^?b~dA5tw#&d5CgUxG8o(QIXdBZzO&^5w5~=~nae#r#ASFkj6|hwJLb z{HS`YfohQp%{=P5F~3@lh54B#q2E>3rf!bZH$TdnCP>qZQPw5C#4+k9NxaF-lWXZm z+)@hSHc3Cft@0{+DdHw;`QlACf0bMJ$8X+rkwFWea_yO)mi72O#`F6-&4}j5%^~*V z=UB>`-+G}#i6&-CwdW0Sq5M3*P+(rt&)o?Ly_k!b(>a#?uK(Zn`lfxacb(l_?o0kK zx;~waujbQP*{A$zc!4)R9KO8w=IFbpl)i+QR(P(`BaZUjC6qn<>eYmSV^>{vYh4K57eQ0sD4yW)eH4X9jl=lp5Dwy>QtSM&c>6; zP@PUME{5t%jnqf=@ypf6f6=8HtBJZ$mujk}mm@V(*J`fjpQh?Yeff9c=Wq-fwA6V= z{XOsPD7}1ieDvmF52b_KVTuJNhFVQsz(eBp1w_fVjF2Jl*KBV+}v5ARn1>+0AlWFKdvQ3Kqc>J!21 zLuYn@?$MJ6&+k7XbWg`8quG3XIlA3GeXDqga!cguE^hS_wR#I=G4G&oPa52w1G$%t z;vK*L*eKs?^&2gBe-1cLZYGn_ToiFKz3ix?ETl$%+zclT+Bn{iRXOnN{ak$*{|Qk{ zZ)SZ-{LeypFM-WcB>WCH8GV?SyO}J|$mwcwbFKbRf80#xqw<21yB__C39rYW)%9d} z{gIM=bT(eem;>qk910)tjx_m8*SGF3tacjh!F^ICel_U%Q2d)mt$*K>X-y z*{X`E;nme_`ng~-oXw`6&ZeI(%U#ofw>MYnWH{q-b}~_;$>;)PsS6|{*XnY3f@G4= zmG*3Se>OfHPWm|Rl-{;^XGaefBx#tvzPY{7u@X^qBb)b$z)t zlFIGpg}H2F^<*@MgC0$A9$j6JnO|JosH=}-e|0rhvyW3a;q!}OpXr?(@A2`^zdZc$ zyPuDKeKADsaWdE?pX zf6c{*$>?(%h==Frqgj(Sb`!%f!turMbO!0S2_e(LMSecI7?<30E!$hMh>DSb`S5pVQ%|c@8peZ)iai&b$nd=-&Y7S(Z zTCkf(UrE;TsgJ=1@Au&Hbb5w}3$n%^e?E*5g7_bDZ=EYbf+$lAspBezQgc)}s$rG0Iwi7& zN&fRfmr<5Tg;{Ras!zy^U87n2PyUY9@uwDzTD`jy2AEEA$I7^NucB&kX-k)ae@*3b z9}{@E4JFo(NMe^&mN2}m?~x{}H^OnJWR>)kzmVt__x#q~l&PI^2CgNs;JO=cHg_wh zO-Tr1c&V{A@cXU0pc*C6CHbj>V@bIN6mpP_<>=3?TGZ;djYxI$f7)2UW|YQ@(v(H& z1ey}1JVmjHe7k1ta5o%-UDQ}If5}?Gbw^c$rk1*TN7V$an}yffudgYc%G-rh5UbRE z#4mNYP{*YK7My$F^50+=ikLRT%a5T1xP@1+U@5i^B;8TxKT`P+UhrUeJ(7RB+_II~ z^VIT_B>BhO!}08TPS=P>d+O=1Z5T}X>-cQ`@mhY+Bz;>bj1k(v{u+ z9$lI{lS{(bY6(mA8en;M!nW-vtx^_ODGRnoSnMFC*AT0BCv4ls&njVGu}Rxev251} zGrJSEx{I+^0&cVCS+vD?Z^-|j{J!~If-V&NWU0q`XlQO((R&!hxQj# zg^7K$GNW#1^r<&vf0v171GAmIi%{r6w7-IpkBiw|Z}xUZncmgwocaa2zK^b}yCXNC z>lWy`aLdRp)P4ihZUMD38>f+x8wprIYSVV6O^<-k1=w`~_I>f${#tecu0`Gc`Att33xE1vWG@H8;1;JqOkVQZz+HL@`A~ zK|)3~FhejlK|(Y#Hbg@>K{qx*K`}EiH9jCbG(|;3F-1f{LPj+(LohZ$LNqcqL_;`1 zH#R{*F*7kWK3xhgOl59obZ8(oIXEDbkz^=;9hAv(PEizv&pwj-BM1^gG(j{;1nK)m zq9+JR^dg#BCd!C`iC0(?RbD{x2C57dRmKL!=Lt-VDDthzS8MP8o_qG)d+k4^l>X(E za*8y!kWgJ~DCz0Wb)L$StBq!5A0^6JQc> zHgi!PiPZAj^-Y0ka2m{jS#SoN1yrAX8`Wnn&s3i&ExS^_BfENkjNLRJsjtg-xT+=K z*17i{il^lY#IS`9>9_b02t zs9zeg8j7mztJQE+GwoI*Q7yk%vKo!*%?qossPxuqJgWB{RufTud2KZr)t?nB{Gz3( zP5mM)G`rC3LbD6|R_J)4sU^77!&SJ-Ryw%0RkXN-~XE9s+L6psI$iI?H-LylfSW=^xIbj+_x!S-431iZ;u?u z{XMsV_m?C)NiJe;hkU*lR|1FSB(;#~R5tYb+iL0@;H^YVk5G3)EB9FOY)zwLebbaqWJHPI zJD!Z6HCV0dPL_0Rli!gQ-Jp2=+#r>&Vtz`IC#>z*ujIaHGtqLD$vB={-kXlEl5E|)mo<$gA_x`z01e`H9t&Kkw*td2mq`I{RC`m zqd{uYVzW~VHZOwhAWdEPxhPCr-JD1<&JYcW7k*K%jM?zmw z!MhXiy9y?a1eG#ZlTfJ+YN#&f=%qS?6#h1GK0UZVR8j%3x2VR;Wc>u^#3}jBS}cY1 zX^V*RU0;MM?H0)@RDD-Zb7PwlZ^1smKcx0`h5C%M^|({^RF~mPK{{sgwJ0|7W{B~B z%An?Xijxck~t%y0AojSImwL)_*fuLK0TNCnGOXh;1?1)9=NxfG-Qr)oteSkD^E2qV$> zvpjP8N`zk3*(uJiLsa3(GqV~l)n6O0^gEa{&3Q@K<9>Knr~dq&+R|S%kpJ3gfpjP) z)`deWeqUsY&=h8sld_jCXX^S*g)hYHZtO<*h*Ue>66P;l+u%~OpD05&vQi&J4Gwg% zwKgzVIFQGf->hKH<@UX~XGSJMCQ@8mYDZ)`hn9oL z{LZYf+KPwg>^Qn#>r+!n--3#D2&=H)8*6O5{d=yws)jy-ZSUdO6MPr6SS;6Vt-U%y z*^NyLmWLHm$#(3OKikwB0GapgnC61q$FRe4t)8rT$cHlj?;)Z(-I(dC@lG|~Adb3( zdJFimoq`f7!}rOM&boDtKJ;0`4EVCb_gUWz*6=y?HqnTl$l#Tfn?9mtQfB`#aaDgq zk;8MAlW={GfCgxCZsJjsqmlEETfal_A)NHx&8psei|cY=B2aXv)sfN~78aez=P`-0 z5lFd!JWueuFU^QU=ixBN-NcOdgoCb+C2d~6Am;2LfgoDS@%dadc3%GvsLbBHX)}A3Jj%L_psnJ#dd9trWmNm>@JK-`myl1 z!*x#~yA|8Qwa4BMYI18m^zW6X0e{DK>EPZVXo3h>ll&!Vin$j5Jm?%f=#2g!Fa87L zKQR9T3qI(KP1i$|*~1Kke6JHGyr_zB%R1%95r8CrZdV0qzX$2I9$iel-0`NjwcX`c z^!-HK@6P(=p6q({3cgG-#2-?>TGzQcuF5SNf?Olt2KdY!2x^{s0X=tcY#qI4<6({_Wo;5gSbEh+&> zT*%q6Hv&7G&P#_<{~+tI`~Xn1f~ifuK}atH;7sN9A?NnBQ$TA3mwv4f`rsOYR(k)d z=rBpv3P zW)Lf&iwV{9rb|j?AkJsQZ%ryUbndG!b>GdXWbtTzll3+?mnK0*^+qo#T$@2|q(R+l z7JUMi?Gil3XeTxeaeEXy%d;10&S^g=-k2TjoD^;Ru!c&|&x{{t=n^)cpY}u%Q2B78 zg|t)8Fp3T14(iimX(_`tDeLfRl=a0Lx9+oVFF{~&7ldPPpgCgNj;;!lo^jVjFVTK< zRQEK)#`yDTrk^iV1M?9XaR#_rbhwn8f^Q)9-OR^iIm20>7$ag-Si3Lys3oI3`?8vh zQGx}oii#kr)Mad>W0aE!xZ7jA@{BAmkzY_Gw?u^crM1u(>Ce8~*8k#aiK*g25tX59 zf!K#>DSqdPqS5i+cJLr}30~!q`dk`)bB=gT@*^~ED^ug6>({YM6u@j1^FC7)~Pt*iV@ z%}CSI#_$h%Hg#t?pCau3!R3~{hs<%`K>sZ735`>^-^6Ldj+c;`0%)Dz$7UpptIhk~ z)swAk0FJ@bRI0%*#Fc|bX)hq(@-2N^4W+jdAAy`k>?;qZ62=ye)h|+>nZH{SRb&PC z_4lmi!WB|*U<9DXv`U~VxDD4t1Sf`fNR>E^?~@_sq8IC{cpYFyKRYMh>sUnn-Yd}L z*B#*TKGg8H%048FUSKh=V*~KU!KpTU|8{qwe~}2 z9^(6OX`$$)*cARNIStNnct5d65({6(mnt2MeEUU8e$jRhY1=#KPDqri~FTj z$_e7Da!F-dn9hP`WNhJG%_#q(%Glx$u=Ai0^odr!zZ81A=UED6a?^Hevm_tgVN_iF zkuaR13P*>mC(;#VmWj;RauyU^NmE)XPAkS+MGS=TZLscy`}3)MsSU8@3>luIxF0G> z>k*FOEOlW>#f-Z)=R2keBfm7cr>UXK(LZ4Spa~hZk+mbZo1vo{ic!@iKEBKS3l+ah zrJV3$bPl+9S^2ppcS*PIwa2b--J5Teo8b!s5@%0bd&vk#@D zj&9dvv7Pgp-xyTj>}d0yax+Ft0oes_Y%4wz8j!~nU%zl#0=cT}?&J%f~ zJ4V^dq6?cYhTZHgQQ)CQ`d!-C3sdMG`h$~EzkITgRKIRtY*zKFIBt{Eu)tHUfkMUH z7s?Qd&esOEzpJ&L;Kmb!e0MB!u$}l7j6bg>z3In{0g|8oQu13oIc2$t%Ug`<8KGa! z)%dj3xs4`O4boOnA|^*m>gX=3cRyqoI+EUl>|BrbG(s;+Y8*d_wNu-HwzTL=5>xx~ zMr9D0VSW5%%x-B{m&-i$uq;+LSf=2bk0Au%3whYnp`!WuhZ|LJ=V+3&ZX?s#ITP;? zwnA?$AC_2Fb5~0xmF{5OY!tlql4^M3k^pP(_2Wu@@?;$13ozei@$CLNwBCK`HVCyi zw%f5oQgS@A_}57;KO=OwFp4VRvUhVN*gdf$SgJ#YT90#kBrndUt$=W%p7;Gd!!HQn zwxdpQT<(x$g-FN5FRNY;u}U=YueRWSF$yJM{NzZTHUB zXfF6@F2v`YAl+K8-EE*HeBd#umj*8XTy|QCajn2m6@8?BZPcz`Kl_8WYV&X`q*QnA z@W4eThj8xjYRkG}d{!gWh^f;&lpX@A`jJ~f;9FVl6a+L7^{w4=dUC9Co6Ukyg%J-H zDQe~W&#qstB~Fj1530K}-snrUFqD6=RO*=SeRJypLqr=ceImPvBG%`qf8lHKI2qp0 zaQFR)^V*yN&sM(LVz&N>s7RW{g`h>Q;!?o2Q&0hE@V;a*AZT9swDJDi(-GvG{ZSCr z6(dvU-T7FWT+jr(8;6bi56%1@vWx18GK2)H)gG;W4xnV*b^j*}tD!EjR_VqQKr7z$ zSSk0aP0j~Qb-*Ya_~+q?P3hJrL?m}?Fso$wWCk7^%>`GfJKZuCd|M4ypu8l;zb)-P z0VW48a;=^JOG>zCH}0JB+J}T+?tn#T##CQ%&Wt2V4J$ca4UTzC7bR>ze#pR>SeuxO zJ}-RPe+8b;>U-u(za?GZQ|&qPNSlfdMC1*e5MLL5&OX8#F# zFahaBp_sUbZt2P@p9~-g;F%8nRRN{;=ZC|o?cmVjwIkh{H?`7JZV>Kw?CzoPwZ}%yc>9lu4rG_>Q{A(R~dr5gOJj@E{j>b9~;;^zT7#ZB%e1{Lvt*7CR@|rqFC= zd;SWsiUJppT2+gzN0Y+Uo-ZDC^a7VX8n=LzsYa?!n=Qu@5{@fOs!c^kmr&ALU}Qe) z)Mk4$2{Gi~=~E*Pq~5okM!EFYzo=)D?ajhNQCE}1e|BL&b@p9=LWQKEPf=9@TM%7Nn#DHlsOcwX+nIlUGww%aJI^ zUxS#3WXH?FBLV`#`En+%TQ|U~%8cWj^+D;#_MR2K(Wk`H1l!rF#m^ zl~~BYs|;KI!h33$KVc*Sdf)B8v@knAY(jc*S-w28+|DCd*}uTBIux`mRq0g_8~g@j zcQNcL9I6%RpxsLY>vyaI*j`f=ugUg=q%gC$n%GSSYec%B#b81jh5On=#i;rhh zWe8COdwgwXgHb(tra!04a@aJFoo5EjGB~oI*gA;lN05I{v+F|*=?z8RPX>w+zXYL1 zX{%}^7cb_axJ`}p)lMP=T;@Jmk^zdEYeJpW!dp)GPW>%HntCiitLp;@@L0!(M>;Xz zc7cx|h>p6+As?>LN{89YKSUjN&WEjLr{rFk*n)k?#ulR+zi>jNZkQXInM(|gh(duIcbj00=EFB5|RND*t$??^?1~ufgv2>4%{9@k)!L<9`ROt%s(xlUDhQg26vwk+3G&MS|MkVm2| z%rC3w&K6HcT|17xa3uri8mhT5ck!VC_9(N19BzNE(E2pB6}u8>gIP#J<1}&^7GU#U z$lXqqdH7+PqBdDpwJc5?mavF~sBo6F91i3EDg2`x&OD}p1W;5=RR|y^DFl!ZlT-z& ziHiy;ODc=0C;?POfD*!T%rgJ)1cWcBZRck1TNGJ+YWXN?bg*0#w$G^}Slh`x8{oRN% zajwfV(1dtv0#!}Tbt~3<(}^n3Xuh)A?=s~oFahPK33)tnzpfi#@NbMtUC}qaa(VH2 zr=Zxh8!V*aM$`nsa>2UXDfqV31@K5%A)EDUz*u>GOFc&{)g|jyU6F4|wed<;$@kN0 zIO>?iiR6H_G)R_th2Z9uLFp;kDGm;9rIC3$vRhFJp9*VNc|(XLDhr8Q}Jeol^k)b_4%UmIanXmq-hqoA(yqkyI5^6K*C17e^o7^`b@FjXFO3tryWO zW;UjwCG9M_y(rc0xki2`Xq`|J2izSfgd-3h7k<>}UUEOWn{y;uX7_&B-}e1k(vQ4M zR-&7G;`dE2R-|s%l+S<4s7;{24c;!?Z5$tq<}0p4;61ObGcWjr6TC_X)SqK3p_R~# z|Kbm|fkJGc&ymlOTC<~`;;20aGWe~x0WytIO@4S%Gft$M>(YdY1&e&Seg+!&c*^6eP-AnEEpjhFgMMUyF!T1Y;OHum8zW6neD z8nI0qvo{c2Jyp>v3dZ-ELETp~}pJ~3$ z%hP*Cd#@Akk8kH@>+R!ZXXX08=5FnT@9ksdQ(RZk87e*hMD B*Es+H diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 3fa5ed9..8038b05 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -528,6 +528,15 @@ Regarding the wave function chosen to define the local range-separation paramete \\ \ce{N2} & ex (FC)FCI & 201.1 & 217.1 & 223.5 & 225.7 & 228.5 \\ \\ + \hline + & (FC)CCSD(T) & 199.9 & 216.3 & ----- & ----- & \\ + \hline + & ex (FC)CCSD(T)+LDA & 214.7 & 221.9 & ----- & ----- & \\ + & ex (FC)CCSD(T)+PBE & 223.4 & 224.3 & ----- & ----- & \\ + \hline + & ex (FC)CCSD(T)+LDA-val & 216.3 & 224.8 & ----- & ----- & \\ + & ex (FC)CCSD(T)+PBE-val & 225.9 & 226.7 & ----- & ----- & \\ + \hline \hline & ex (FC)FCI+LDA & 216.4 & 223.1 & 227.9 & 228.1 & \\ & ex (FC)FCI+PBE & 225.4 & 225.6 & 228.2 & 227.9 & \\