From 99db2784c3b2dea1114859fcdd5e5329baa9a0e9 Mon Sep 17 00:00:00 2001 From: kossoski Date: Thu, 10 Mar 2022 17:08:19 +0100 Subject: [PATCH] included sCI labels --- H4_cc-pvdz/plot_pes.gnu | 16 ++++++++++------ H8_cc-pvdz/plot_pes.gnu | 30 +++++++++++++++++++----------- HF_cc-pvdz/plot_pes.gnu | 10 +++++++++- Manuscript/H4_pes.pdf | Bin 12354 -> 12418 bytes Manuscript/H8_pes.pdf | Bin 14808 -> 14912 bytes Manuscript/HF_pes.pdf | Bin 11188 -> 11238 bytes Manuscript/N2_pes.pdf | Bin 11436 -> 11508 bytes Manuscript/ethylene_pes.pdf | Bin 12696 -> 12799 bytes N2_cc-pvdz/plot_pes.gnu | 26 +++++++++++++++++--------- ethylene_cc-pvdz/plot_pes.gnu | 16 ++++++++++++---- 10 files changed, 67 insertions(+), 31 deletions(-) diff --git a/H4_cc-pvdz/plot_pes.gnu b/H4_cc-pvdz/plot_pes.gnu index 8f556a2..9333cf8 100644 --- a/H4_cc-pvdz/plot_pes.gnu +++ b/H4_cc-pvdz/plot_pes.gnu @@ -72,16 +72,20 @@ f(x) = a*x+b fit [2.0:2.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b set label 1 'RHF' at 2.5,-2.00 rotate by r(a) center tc ls 1 #font 'Verdana,20' +fit [5.5:6.4] [*:*] f(x) 'pes_s0.dat' u 1:($2) via a,b +set label 31 'sCI0' at 5.5,-1.750 rotate by r(a) center tc ls 8 #font 'Verdana,20' +fit [5.0:6.0] [*:*] f(x) 'pes_s2.dat' u 1:($2) via a,b +set label 32 'sCI2' at 5.5,-1.838 rotate by r(a) center tc ls 8 #font 'Verdana,20' fit [4.7:5.5] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b set label 2 'CISD' at 5.2,-1.958 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [5.2:5.8] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b -set label 3 'CISDT' at 5.5,-1.982 rotate by r(a) center tc ls 3 #font 'Verdana,20' +set label 3 'CISDT' at 5.65,-1.980 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [7.5:8.5] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b set label 11 'hCI1' at 8.5,-1.734 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [7.5:8.5] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b -set label 12 'hCI2' at 8.5,-1.979 rotate by r(a) center tc ls 4 #font 'Verdana,20' +set label 12 'hCI2' at 8.5,-1.964 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [6.0:6.5] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b -set label 13 'hCI3' at 6.5,-2.01 rotate by r(a) center tc ls 4 #font 'Verdana,20' +set label 13 'hCI3' at 6.3,-2.01 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [7.5:8.5] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b set label 20 'FCI' at 8.5,-2.01 rotate by r(a) center tc ls 2 #font 'Verdana,20' @@ -106,10 +110,10 @@ a=0; b=0 fit [2.0:2.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b set label 1 'RHF' at 2.5,-2.00 rotate by r(a) center tc ls 1 #font 'Verdana,20' -fit [5.0:5.5] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b +fit [5.1:5.6] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b set label 10 'oo-CIS' at 5.2,-1.826 rotate by r(a) center tc ls 3 #font 'Verdana,20' -fit [5.0:5.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b -set label 2 'oo-CISD' at 5.2,-1.990 rotate by r(a) center tc ls 3 #font 'Verdana,20' +fit [5.8:6.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b +set label 2 'oo-CISD' at 5.2,-1.989 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [8.0:8.5] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b set label 12 'oo-hCI1' at 8.5,-1.987 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [7.5:8.5] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b diff --git a/H8_cc-pvdz/plot_pes.gnu b/H8_cc-pvdz/plot_pes.gnu index 99d0ead..e1e9976 100644 --- a/H8_cc-pvdz/plot_pes.gnu +++ b/H8_cc-pvdz/plot_pes.gnu @@ -67,20 +67,26 @@ f(x) = a*x+b fit [3.0:4.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b set label 1 'RHF' at 3.0,-3.810 rotate by r(a) center tc ls 1 #font 'Verdana,20' +fit [6.5:7.5] [*:*] f(x) 'pes_s0.dat' u 1:($2) via a,b +set label 31 'sCI0' at 7.1,-3.310 rotate by r(a) center tc ls 8 #font 'Verdana,20' +fit [6.5:7.5] [*:*] f(x) 'pes_s2.dat' u 1:($2) via a,b +set label 32 'sCI2' at 7.1,-3.465 rotate by r(a) center tc ls 8 #font 'Verdana,20' +fit [6.5:7.5] [*:*] f(x) 'pes_s4.dat' u 1:($2) via a,b +set label 33 'sCI4' at 7.1,-3.866 rotate by r(a) center tc ls 8 #font 'Verdana,20' fit [6.5:7.5] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b -set label 2 'CISD' at 7.1,-3.560 rotate by r(a) center tc ls 3 #font 'Verdana,20' +set label 2 'CISD' at 7.1,-3.557 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [6.5:7.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b set label 3 'CISDT' at 7.1,-3.724 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [6.0:7.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b set label 4 'CISDTQ' at 6.0,-3.970 rotate by r(a) center tc ls 3 #font 'Verdana,20' -fit [7.0:9.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b -set label 11 'hCI1' at 8.5,-3.150 rotate by r(a) center tc ls 4 #font 'Verdana,20' -fit [7.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b -set label 12 'hCI2' at 8.5,-3.610 rotate by r(a) center tc ls 4 #font 'Verdana,20' -fit [7.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b -set label 13 'hCI3' at 8.5,-3.866 rotate by r(a) center tc ls 4 #font 'Verdana,20' -fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b -set label 20 'FCI' at 8.5,-4.03 rotate by r(a) center tc ls 2 #font 'Verdana,20' +fit [8.0:9.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b +set label 11 'hCI1' at 9.0,-3.136 rotate by r(a) center tc ls 4 #font 'Verdana,20' +fit [8.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b +set label 12 'hCI2' at 9.0,-3.598 rotate by r(a) center tc ls 4 #font 'Verdana,20' +fit [8.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b +set label 13 'hCI3' at 9.0,-3.867 rotate by r(a) center tc ls 4 #font 'Verdana,20' +fit [8.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b +set label 20 'FCI' at 9.0,-4.03 rotate by r(a) center tc ls 2 #font 'Verdana,20' plot 'pes_rhf.dat' w l ls 1 notitle, \ 'pes_CISD.dat' w l ls 3 notitle, \ @@ -104,8 +110,10 @@ set format y "" fit [3.0:4.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b set label 1 'RHF' at 3.0,-3.810 rotate by r(a) center tc ls 1 #font 'Verdana,20' +fit [5.5:6.5] [*:*] f(x) 'pes_ooCIs0.dat' u 1:($2) via a,b +set label 31 'oo-sCI0' at 5.6,-3.968 rotate by r(a) center tc ls 8 #font 'Verdana,20' fit [6.5:7.5] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b -set label 10 'oo-CIS' at 7.1,-3.340 rotate by r(a) center tc ls 3 #font 'Verdana,20' +set label 10 'oo-CIS' at 7.1,-3.337 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [6.5:7.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b set label 2 'oo-CISD' at 7.1,-3.560 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [7.0:9.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b @@ -113,7 +121,7 @@ set label 11 'oo-hCI1' at 8.5,-3.580 rotate by r(a) center tc ls 4 #font 'Verdan fit [7.0:9.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b set label 12 'oo-hCI2' at 8.5,-3.695 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b -set label 20 'FCI' at 8.5,-4.03 rotate by r(a) center tc ls 2 #font 'Verdana,20' +set label 20 'FCI' at 8.9,-4.03 rotate by r(a) center tc ls 2 #font 'Verdana,20' plot 'pes_rhf.dat' w l ls 1 notitle, \ 'pes_ooCIS.dat' w l ls 3 notitle, \ diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu index 04f091c..563a772 100644 --- a/HF_cc-pvdz/plot_pes.gnu +++ b/HF_cc-pvdz/plot_pes.gnu @@ -70,6 +70,12 @@ f(x) = a*x+b fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20' +fit [3.0:4.0] [*:*] f(x) 'pes_s0.dat' u 1:($2) via a,b +set label 31 'sCI0' at 3.5,-99.832 rotate by r(a) center tc ls 8 #font 'Verdana,20' +fit [3.0:4.0] [*:*] f(x) 'pes_s2.dat' u 1:($2) via a,b +set label 32 'sCI2' at 3.5,-99.912 rotate by r(a) center tc ls 8 #font 'Verdana,20' +fit [3.0:4.0] [*:*] f(x) 'pes_s4.dat' u 1:($2) via a,b +set label 33 'sCI4' at 3.5,-100.011 rotate by r(a) center tc ls 8 #font 'Verdana,20' fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b set label 2 'CISD' at 5.0,-99.941 rotate by r(a) center tc ls 3 #font 'Verdana,20' #fit [2.5:3.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b @@ -83,7 +89,7 @@ set label 11 'hCI1' at 5.0,-99.868 rotate by r(a) center tc ls 4 #font 'Verdana fit [4.0:6.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b set label 12 'hCI2' at 5.0,-99.963 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [4.0:6.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b -set label 13 'hCI3' at 5.0,-100.017 rotate by r(a) center tc ls 4 #font 'Verdana,20' +set label 13 'hCI3' at 5.0,-100.011 rotate by r(a) center tc ls 4 #font 'Verdana,20' #fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b #set label 14 'hCI4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b @@ -110,6 +116,8 @@ a=0; b=0 fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20' +fit [3.0:5.0] [*:*] f(x) 'pes_ooCIs0.dat' u 1:($2) via a,b +set label 31 'oo-sCI0' at 3.5,-99.912 rotate by r(a) center tc ls 8 #font 'Verdana,20' fit [4.0:6.0] [*:*] f(x) 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