From 26010c69e06b5f861fbb0196fc64a0b04246abf1 Mon Sep 17 00:00:00 2001 From: kossoski Date: Wed, 9 Mar 2022 20:20:46 +0100 Subject: [PATCH] several minor corrections --- Be2_cc-pvtz/plot_stat.gnu | 2 +- F2_cc-pvdz/plot_stat.gnu | 2 +- H2O_cc-pvdz/plot_stat.gnu | 2 +- H4_cc-pvdz/force.gnu | 2 +- H4_cc-pvdz/plot_stat.gnu | 2 +- H8_cc-pvdz/force.gnu | 2 +- H8_cc-pvdz/plot_stat.gnu | 2 +- HF_cc-pvdz/plot_pes.gnu | 2 +- HF_cc-pvdz/plot_stat.gnu | 2 +- HF_cc-pvqz/plot_stat.gnu | 2 +- HF_cc-pvtz/plot_stat.gnu | 2 +- Manuscript/F2_distance.pdf | Bin 4435 -> 4435 bytes Manuscript/F2_force.pdf | Bin 0 -> 8220 bytes Manuscript/F2_freq.pdf | Bin 7724 -> 7724 bytes Manuscript/F2_npe.pdf | Bin 4388 -> 4388 bytes Manuscript/F2_pes.pdf | Bin 11193 -> 11193 bytes Manuscript/F2_pes_error.pdf | Bin 10203 -> 10203 bytes Manuscript/F2_xe.pdf | Bin 7982 -> 7982 bytes Manuscript/H4_distance.pdf | Bin 4515 -> 4515 bytes Manuscript/H4_force.pdf | Bin 7624 -> 7431 bytes Manuscript/H4_freq.pdf | Bin 0 -> 7185 bytes Manuscript/H4_npe.pdf | Bin 4470 -> 4470 bytes Manuscript/H4_pes.pdf | Bin 12354 -> 12354 bytes Manuscript/H4_pes_error.pdf | Bin 12696 -> 12696 bytes Manuscript/H4_xe.pdf | Bin 7636 -> 7456 bytes Manuscript/H8_distance.pdf | Bin 4467 -> 4467 bytes Manuscript/H8_force.pdf | Bin 7965 -> 7713 bytes Manuscript/H8_freq.pdf | Bin 0 -> 6934 bytes Manuscript/H8_npe.pdf | Bin 4400 -> 4400 bytes Manuscript/H8_pes.pdf | Bin 14808 -> 14808 bytes Manuscript/H8_pes_error.pdf | Bin 13915 -> 13915 bytes Manuscript/H8_xe.pdf | Bin 7738 -> 7511 bytes Manuscript/HF_distance.pdf | Bin 4652 -> 4652 bytes Manuscript/HF_force.pdf | Bin 0 -> 8039 bytes Manuscript/HF_freq.pdf | Bin 7836 -> 7914 bytes Manuscript/HF_npe.pdf | Bin 4458 -> 4458 bytes Manuscript/HF_pes.pdf | Bin 11188 -> 11188 bytes Manuscript/HF_pes_error.pdf | Bin 9703 -> 9703 bytes Manuscript/HF_xe.pdf | Bin 7860 -> 7951 bytes Manuscript/N2_distance.pdf | Bin 4516 -> 4516 bytes Manuscript/N2_force.pdf | Bin 0 -> 7532 bytes Manuscript/N2_freq.pdf | Bin 7860 -> 7860 bytes Manuscript/N2_npe.pdf | Bin 4417 -> 4417 bytes Manuscript/N2_pes.pdf | Bin 11436 -> 11436 bytes Manuscript/N2_pes_error.pdf | Bin 10024 -> 10024 bytes Manuscript/N2_xe.pdf | Bin 7830 -> 7830 bytes Manuscript/TOC.pdf | Bin 91414 -> 91956 bytes Manuscript/ethylene_distance.pdf | Bin 4426 -> 4426 bytes Manuscript/ethylene_force.pdf | Bin 0 -> 7434 bytes Manuscript/ethylene_freq.pdf | Bin 7526 -> 7524 bytes Manuscript/ethylene_npe.pdf | Bin 4411 -> 4411 bytes Manuscript/ethylene_pes.pdf | Bin 12697 -> 12696 bytes Manuscript/ethylene_pes_error.pdf | Bin 10848 -> 10849 bytes Manuscript/ethylene_xe.pdf | Bin 7709 -> 7713 bytes Manuscript/freq.pdf | Bin 10939 -> 10457 bytes Manuscript/freq_HF.pdf | Bin 13039 -> 10597 bytes Manuscript/freq_opt.pdf | Bin 10033 -> 11613 bytes Manuscript/plot_distance.pdf | Bin 0 -> 7191 bytes Manuscript/plot_distance_opt.pdf | Bin 0 -> 7743 bytes Manuscript/plot_pes.pdf | Bin 0 -> 9526 bytes Manuscript/plot_pes_HF.pdf | Bin 0 -> 18495 bytes Manuscript/plot_stat.pdf | Bin 7227 -> 6938 bytes Manuscript/plot_stat_HF.pdf | Bin 0 -> 10091 bytes Manuscript/plot_stat_opt.pdf | Bin 0 -> 7510 bytes Manuscript/seniority.pdf | Bin 0 -> 264206 bytes Manuscript/seniority.tex | 40 ++++---- Manuscript/sup.pdf | Bin 0 -> 342998 bytes Manuscript/sup.tex | 75 ++++++++++----- Manuscript/xe.pdf | Bin 11009 -> 10721 bytes Manuscript/xe_opt.pdf | Bin 10109 -> 11665 bytes N2_cc-pvdz/plot_stat.gnu | 2 +- all/plot_stat_1.gnu | 2 +- all/plot_stat_2.gnu | 2 +- all/plot_stat_3.gnu | 2 +- cp_to_manuscript.sh | 7 +- ethylene_cc-pvdz/pes_ooCIo2.dat | 2 +- ethylene_cc-pvdz/plot_stat.gnu | 2 +- plot_all/cp_to_manuscript.sh | 20 ++-- plot_all/freq.gnu | 20 ++-- plot_all/freq_HF.gnu | 78 ++++----------- plot_all/freq_opt.gnu | 18 ++-- plot_all/plot_distance.gnu | 14 +-- plot_all/plot_distance_opt.gnu | 14 +-- plot_all/plot_pes.gnu | 1 - plot_all/plot_pes_HF.gnu | 3 - plot_all/plot_pes_frac.gnu | 2 +- plot_all/plot_stat.gnu | 17 ++-- plot_all/plot_stat_HF.gnu | 151 ++++++++++++++++++++++++++++++ plot_all/plot_stat_HF.sh | 5 + plot_all/plot_stat_opt.gnu | 17 ++-- plot_all/run_all_figures.sh | 12 +++ plot_all/xe.gnu | 14 +-- plot_all/xe_opt.gnu | 20 ++-- run_all_figures.sh | 33 +++++++ 94 files changed, 388 insertions(+), 207 deletions(-) create mode 100644 Manuscript/F2_force.pdf create mode 100644 Manuscript/H4_freq.pdf create mode 100644 Manuscript/H8_freq.pdf create mode 100644 Manuscript/HF_force.pdf create mode 100644 Manuscript/N2_force.pdf create mode 100644 Manuscript/ethylene_force.pdf create mode 100644 Manuscript/plot_distance.pdf create mode 100644 Manuscript/plot_distance_opt.pdf create mode 100644 Manuscript/plot_pes.pdf create mode 100644 Manuscript/plot_pes_HF.pdf create mode 100644 Manuscript/plot_stat_HF.pdf create mode 100644 Manuscript/plot_stat_opt.pdf create mode 100644 Manuscript/seniority.pdf create mode 100644 Manuscript/sup.pdf create mode 100644 plot_all/plot_stat_HF.gnu create mode 100755 plot_all/plot_stat_HF.sh create mode 100755 plot_all/run_all_figures.sh create mode 100755 run_all_figures.sh diff --git a/Be2_cc-pvtz/plot_stat.gnu b/Be2_cc-pvtz/plot_stat.gnu index eb31c6a..6dc7318 100644 --- a/Be2_cc-pvtz/plot_stat.gnu +++ b/Be2_cc-pvtz/plot_stat.gnu @@ -47,7 +47,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 #set xlabel 'Computational scaling' set xlabel 'Number of determinants' -set ylabel 'Nonparallelity error (Hartree)' +set ylabel 'Non-parallelity error (Hartree)' plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ diff --git a/F2_cc-pvdz/plot_stat.gnu b/F2_cc-pvdz/plot_stat.gnu index fc30325..9920f27 100644 --- a/F2_cc-pvdz/plot_stat.gnu +++ b/F2_cc-pvdz/plot_stat.gnu @@ -48,7 +48,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 #set xlabel 'Computational scaling' set xlabel 'Number of determinants' -set ylabel 'Nonparallelity error (Hartree)' +set ylabel 'Non-parallelity error (Hartree)' plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ diff --git a/H2O_cc-pvdz/plot_stat.gnu b/H2O_cc-pvdz/plot_stat.gnu index 1d9553e..ecf01eb 100644 --- a/H2O_cc-pvdz/plot_stat.gnu +++ b/H2O_cc-pvdz/plot_stat.gnu @@ -47,7 +47,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 #set xlabel 'Computational scaling' set xlabel 'Number of determinants' -set ylabel 'Nonparallelity error (Hartree)' +set ylabel 'Non-parallelity error (Hartree)' plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ diff --git a/H4_cc-pvdz/force.gnu b/H4_cc-pvdz/force.gnu index c571192..b83c5eb 100644 --- a/H4_cc-pvdz/force.gnu +++ b/H4_cc-pvdz/force.gnu @@ -48,7 +48,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel 'Number of determinants' -set ylabel "Force constant (Hartree/{\305}^{2})" +set ylabel "Force constant (Hartree/a_{0})" ################################################################################### ################################################################################### diff --git a/H4_cc-pvdz/plot_stat.gnu b/H4_cc-pvdz/plot_stat.gnu index 278328b..eb5b086 100644 --- a/H4_cc-pvdz/plot_stat.gnu +++ b/H4_cc-pvdz/plot_stat.gnu @@ -49,7 +49,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 #set xlabel 'Computational scaling' set xlabel 'Number of determinants' -set ylabel 'Nonparallelity error (Hartree)' +set ylabel 'Non-parallelity error (Hartree)' plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ diff --git a/H8_cc-pvdz/force.gnu b/H8_cc-pvdz/force.gnu index a518c29..98623b3 100644 --- a/H8_cc-pvdz/force.gnu +++ b/H8_cc-pvdz/force.gnu @@ -48,7 +48,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel 'Number of determinants' -set ylabel "Force constant (Hartree/{\305}^{2})" +set ylabel "Force constant (Hartree/a_{0})" ################################################################################### ################################################################################### diff --git a/H8_cc-pvdz/plot_stat.gnu b/H8_cc-pvdz/plot_stat.gnu index 54a615c..3bbdc5c 100644 --- a/H8_cc-pvdz/plot_stat.gnu +++ b/H8_cc-pvdz/plot_stat.gnu @@ -47,7 +47,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 #set xlabel 'Computational scaling' set xlabel 'Number of determinants' -set ylabel 'Nonparallelity error (Hartree)' +set ylabel 'Non-parallelity error (Hartree)' plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu index 7e0af7b..04f091c 100644 --- a/HF_cc-pvdz/plot_pes.gnu +++ b/HF_cc-pvdz/plot_pes.gnu @@ -75,7 +75,7 @@ set label 2 'CISD' at 5.0,-99.941 rotate by r(a) center tc ls 3 #font 'Verdana,2 #fit [2.5:3.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b #set label 3 'CISDT' at 3.0,-100.010 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b -set label 3 'CISDT' at 5.0,-99.989 rotate by r(a) center tc ls 3 #font 'Verdana,20' +set label 3 'CISDT' at 5.0,-99.989 rotate by r(a) center tc ls 3 #font 'Helvetica,20' #fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b #set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [4.0:6.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b diff --git a/HF_cc-pvdz/plot_stat.gnu b/HF_cc-pvdz/plot_stat.gnu index 8fdfc45..69e7bb1 100644 --- a/HF_cc-pvdz/plot_stat.gnu +++ b/HF_cc-pvdz/plot_stat.gnu @@ -47,7 +47,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 #set xlabel 'Computational scaling' set xlabel 'Number of determinants' -set ylabel 'Nonparallelity error (Hartree)' +set ylabel 'Non-parallelity error (Hartree)' plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ diff --git a/HF_cc-pvqz/plot_stat.gnu b/HF_cc-pvqz/plot_stat.gnu index 93d05a6..c635c93 100644 --- a/HF_cc-pvqz/plot_stat.gnu +++ b/HF_cc-pvqz/plot_stat.gnu @@ -47,7 +47,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 #set xlabel 'Computational scaling' set xlabel 'Number of determinants' -set ylabel 'Nonparallelity error (Hartree)' +set ylabel 'Non-parallelity error (Hartree)' plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ diff --git a/HF_cc-pvtz/plot_stat.gnu b/HF_cc-pvtz/plot_stat.gnu index 93d05a6..c635c93 100644 --- a/HF_cc-pvtz/plot_stat.gnu +++ b/HF_cc-pvtz/plot_stat.gnu @@ -47,7 +47,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 #set xlabel 'Computational scaling' set xlabel 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ziwog<(9{swkQh;E7~7uYw?rDUxHCpN6cO6^pW@FU=xGu`PmTL*2<)Mx@e&4b?ZO0msKidH4( zIyNR?*ra~tXgB$t9LLY*6i8u0-&y$23y^2{m*o+KatVWU z_dB$q4ZlT_(&5Wk9qB{L9fyMxR+t$w+K-Q3cws4c&kK7nGcq|d%$Q!2#nPhVs4?=e z_jG&#^F6@Og? z>t1-(55U(2fCTO&5~NTB^W3TI*Dle4$~3(qbhToyt6mX8oo5x4iAaJ?z;eHq2GqsS zqElP>k&ocZ>x0FdV)Qh-SEgSE7ll_5SQBbT*NFLoC;HA^vF0;4AuQA?Pu`qPt#Pt! zCs=&tT`8qO^3&rNSrP)FAZo-YyyaI34?0uKC9+b=d8YQ4f`Qn{!I6GndbOfS^rN8O zP>SNYxFycmchD4|Xw0*Ob}zxdRPkUw>9TO^d&RK-2gV0WF2(5~cuc*K6Aq8*_-zLP zECs`{1=|OUKILnG&8sFf5(&MMc~<6%2UoVF`Mg2XA;hQCcAv;TVr9FkI4>f{CI9XE zp<{AT-q@m;oZ~&9Q$Brp>yV=PFdpELQhMe5=$KM_)njWo7UWtM2v&QqT}M`7jyNmv zA8Q-4KKOWn!z5oCK literal 0 HcmV?d00001 diff --git a/Manuscript/sup.tex b/Manuscript/sup.tex index c234a9b..ef13612 100644 --- a/Manuscript/sup.tex +++ b/Manuscript/sup.tex @@ -111,18 +111,29 @@ The following intervals have been considered for the fitting: \caption{Potential energy curves (top) and energy differences with respect to FCI (bottom), for dissociation of \ce{HF}, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals, - and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets. + for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets. } \label{fig:plot_pes_HF} \end{figure} \begin{figure}[h!] -\includegraphics[width=\linewidth]{freq_HF} - \caption{Non-parallelity error (left), vibrational frequencies (center), and equilibrium geometries (right) of \ce{HF}, +\includegraphics[width=0.8\linewidth]{plot_stat_HF} + \caption{Non-parallelity error (left) and distance error (right) of \ce{HF}, as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals, - and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.} + for the cc-pVDZ (top), cc-pVTZ (center), and cc-pVQZ (bottom) basis sets.} + \label{fig:plot_stat_HF} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=0.8\linewidth]{freq_HF} + \caption{Vibrational frequencies (left) and equilibrium geometries (right) of \ce{HF}, + as function of the number of determinants, + according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), + with Hartree-Fock orbitals, + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ (top), cc-pVTZ (center), and cc-pVQZ (bottom) basis sets.} \label{fig:freq_HF} \end{figure} @@ -163,7 +174,8 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=0.8\linewidth]{xe_opt} \caption{Equilibrium geometries as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), - with orbitals optimized at each CI level. + with orbitals optimized at each CI level, + and according to the exact FCI result (black horizontal line). } \label{fig:xe_opt} \end{figure} @@ -171,7 +183,8 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=0.8\linewidth]{freq_opt} \caption{Vibrational frequencies (or force constants) as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), - with orbitals optimized at each CI level. + with orbitals optimized at each CI level, + and according to the exact FCI result (black horizontal line). } \label{fig:freq_opt} \end{figure} @@ -183,7 +196,7 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=0.8\linewidth]{plot_pes} - \caption{Potential energy curves for dissociation of six molecular systems (see main text for details), according to RHF (gray), oo-CIS (red), and FCI (black) calculations. + \caption{Potential energy curves for dissociation of six molecular systems (see main text for details), according to RHF (gray), oo-CIS (red), and FCI (black). } \label{fig:plot_pes} \end{figure} @@ -196,7 +209,7 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=\linewidth]{HF_pes} \caption{Potential energy curves for \ce{HF}, - according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), + according to RHF, FCI, and the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), (dashed lines for half-integer $h$), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), and with the cc-pVDZ basis set.} @@ -239,7 +252,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:HF_freq} \end{figure} @@ -249,7 +263,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:HF_xe} \end{figure} @@ -261,7 +276,7 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=\linewidth]{F2_pes} \caption{Potential energy curves for \ce{F2}, - according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), + according to RHF, FCI, and the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), (dashed lines for half-integer $h$), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), and with the cc-pVDZ basis set.} @@ -304,7 +319,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:F2_freq} \end{figure} @@ -314,7 +330,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:F2_xe} \end{figure} @@ -326,7 +343,7 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=\linewidth]{ethylene_pes} \caption{Potential energy curves for \ce{ethylene}, - according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), + according to RHF, FCI, and the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), (dashed lines for half-integer $h$), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), and with the cc-pVDZ basis set.} @@ -369,7 +386,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:ethylene_freq} \end{figure} @@ -379,7 +397,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:ethylene_xe} \end{figure} @@ -391,7 +410,7 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=\linewidth]{N2_pes} \caption{Potential energy curves for \ce{N2}, - according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), + according to RHF, FCI, and the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), (dashed lines for half-integer $h$), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), and with the cc-pVDZ basis set.} @@ -434,7 +453,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:N2_freq} \end{figure} @@ -444,7 +464,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:N2_xe} \end{figure} @@ -456,7 +477,7 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=\linewidth]{H4_pes} \caption{Potential energy curves for \ce{H4}, - according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), + according to RHF, FCI, and the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), (dashed lines for half-integer $h$), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), and with the cc-pVDZ basis set.} @@ -499,7 +520,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:H4_force} \end{figure} @@ -509,7 +531,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:H4_xe} \end{figure} @@ -521,7 +544,7 @@ The following intervals have been considered for the fitting: \begin{figure}[h!] \includegraphics[width=\linewidth]{H8_pes} \caption{Potential energy curves for \ce{H8}, - according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), + according to RHF, FCI, and the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), (dashed lines for half-integer $h$), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), and with the cc-pVDZ basis set.} @@ -564,7 +587,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:H8_force} \end{figure} @@ -574,7 +598,8 @@ The following intervals have been considered for the fitting: as function of the number of determinants, according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green), with Hartree-Fock orbitals (left) and orbitals optimized at a given CI level (right), - and with the cc-pVDZ basis set.} + and according to the exact FCI result (black horizontal line), + for the cc-pVDZ basis set.} \label{fig:H8_xe} \end{figure} diff --git a/Manuscript/xe.pdf b/Manuscript/xe.pdf index 0d0f9c090c52f6b47057bdd5dcb497f05d3d0f13..8acdb700c550657d2e292d3c36a2c1ea63ac2b2f 100644 GIT binary patch delta 5000 zcma);WmMH$x5jNGq`NsZY+x6==g}82~@1*T1_RRgvl&B+a|LVL_FxjSEMu*eAF$uGfzA%wz*P z&Do%=)ohOJ!7E=a^}eZT{8kr@?_||ShDUia=NY289r&%Eqx1dmzYm&UogWdlMko6D zj2VzFirX%jeizKy4m8rT_q`YOSU-<^(IaX~BH}PP`C$pwTmDZ&LNnD?wrhDf$*D;~ zLf<`$%SmyJdqNZG;4~LUS&_I7PFx4pF_8`_sq{C9M*-zClctp=f*X%}+3w=AIp+MP;4yrVbFR*-yyXK6@( z2I{KipOB|<^mPwY#l};4-K?JUHCW$~NN%MVu`D_i>PmVw!`uZ&F=Iq1qPC@gh~*#| z%|86bQ6I_Hx@hF~j8BO5fW;-@qP=|v?;iUzn|)5IAutHPb<*5)uFz!_=zQ5*r?CiI zq$Z7B=@Xk4bHSz34jwNNVl9pg*Qiat1QfT91q7{%d4qDanh}XRA7z>=dsO);_JRmo z8;cVW!k0kJUNfR^Vn6s-R3pHcZE_`tAspsqhSt$w9jIx3Xx#uBLPmgAoVyP&#@AAy zp%$E?Nt{Y)`D+lk!hajZa?CXm@PrF|yZa!;-rO(mU%T#Cm%CLz9L=EFAs(p2j#QpZ 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