diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/fci b/excitation_energies/C2_aug-cc-pvdz/GS_HF/fci new file mode 100644 index 0000000..e7827f8 --- /dev/null +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/fci @@ -0,0 +1,50 @@ +2.21 + +2.50 + + 0.0505612559692 -0.645243632414 -0.605352250825 + +++++-+--------------------------------------------------------- + +++++-+--------------------------------------------------------- + + 0.0505992276926 0.645047834966 -0.60552409466 + ++++-++--------------------------------------------------------- + ++++-++--------------------------------------------------------- + + -0.833814657552 2.0136182538e-05 0.0336142263081 + ++++++---------------------------------------------------------- + ++++++---------------------------------------------------------- + +_______________________________________________________________________- + + +1.32 1.32 2.21 2.50 +s1 s2 s3 s4 + + 0.0505386188704 0. 0. 0.647789575694 -0.608981474806 0. + +++++-+--------------------------------------------------------- + +++++-+--------------------------------------------------------- + + 0.0506671771222 0. 0. -0.647865596599 -0.608877886225 0. + ++++-++--------------------------------------------------------- + ++++-++--------------------------------------------------------- + + -0.838735721585 0. 0. -6.61174053588e-05 0.0333119151012 0. + ++++++---------------------------------------------------------- + ++++++---------------------------------------------------------- + + 2.30211906142e-06 0.651303119736 1.06494071107e-06 0. 0. -4.89782163381e-06 + ++++++---------------------------------------------------------- + ++++-++--------------------------------------------------------- + + -2.29762271371e-06 1.30588463431e-06 0.651284338169 0. 0. -5.53586169959e-06 + ++++++---------------------------------------------------------- + +++++-+--------------------------------------------------------- + + 2.29760183595e-06 -8.51219299161e-07 0.651280663226 0. 0. 5.4015022662e-06 + +++++-+--------------------------------------------------------- + ++++++---------------------------------------------------------- + + -2.29062099862e-06 0.651295200828 -1.55917086513e-06 0. 0. 4.48400699937e-06 + ++++-++--------------------------------------------------------- + ++++++---------------------------------------------------------- + diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation.dat b/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation.dat new file mode 100644 index 0000000..e92f2d3 --- /dev/null +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation.dat @@ -0,0 +1,19 @@ +0 2 1.87021794 2.44066949 10.56474091 # s3 s4 sx +0 3 1.87021794 2.44066949 10.56474091 # s3 s4 sx +0 4 1.52162495 1.94855414 10.00155383 # s3 s4 sx + +2 2 2.34396793 2.37512621 2.37512621 # s3 s1 s2 +2 3 1.54482486 1.54482486 2.04645982 # s1 s2 s3 +2 4 1.30146432 1.68731674 1.92255461 # s3 s4 s1 + +4 2 4.22251586 4.22251587 5.55694035 # s1 s2 s3 +4 3 1.66062898 1.66062904 3.46080412 # s1 s2 s3 +4 4 2.05956042 2.21921666 2.21921684 # s3 s1 s2 + +6 2 4.22251586 4.22251587 5.55694035 # s1 s2 s3 +6 3 0.73254124 0.73254124 3.52696136 # s1 s2 s3 +6 4 1.35260655 1.35261767 2.24158193 # s1 s2 s3 + +8 2 4.22251586 4.22251587 5.55694035 # s1 s2 s3 +8 3 0.73254124 0.73254124 3.52696136 # s1 s2 s3 +8 4 1.37404100 1.37402690 2.27950439 # s1 s2 s3 diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat b/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat new file mode 100644 index 0000000..7d8d990 --- /dev/null +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat @@ -0,0 +1,15 @@ +2 2 2.37512621 +2 3 1.54482486 +2 4 1.92255461 + +4 2 4.22251587 +4 3 1.66062898 +4 4 2.21921666 + +6 2 4.22251586 +6 3 0.73254124 +6 4 1.35260655 + +8 2 4.22251586 +8 3 0.73254124 +8 4 1.37404100 diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat b/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat new file mode 100644 index 0000000..7784328 --- /dev/null +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat @@ -0,0 +1,19 @@ +0 2 1.87021794 +0 3 1.87021794 +0 4 1.52162495 + +2 2 2.34396793 +2 3 2.04645982 +2 4 1.30146432 + +4 2 5.55694035 +4 3 3.46080412 +4 4 2.05956042 + +6 2 5.55694035 +6 3 3.52696136 +6 4 2.24158193 + +8 2 5.55694035 +8 3 3.52696136 +8 4 2.27950439 diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_all_states.gnu b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_all_states.gnu new file mode 100644 index 0000000..864d063 --- /dev/null +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_all_states.gnu @@ -0,0 +1,43 @@ +#!/bin/gnuplot + +efci2(x,y) = 1.319 +efci3(x,y) = 2.214 + +filename2 = 'map_seniority_vs_excitation_state_2.dat' +filename3 = 'map_seniority_vs_excitation_state_3.dat' + +set zrange[0.0:6.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 +set style arrow 2 heads size screen 0.005, 90 +set style arrow 2 lc "dark-green" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename2 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci2(x,y) w l, \ + filename3 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 2, \ + efci3(x,y) w l + +pause -1 diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu new file mode 100644 index 0000000..978ca06 --- /dev/null +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu @@ -0,0 +1,38 @@ +#!/bin/gnuplot + +efci2(x,y) = 1.319 + +filename2 = 'map_seniority_vs_excitation_state_2.dat' + +set zrange[0.0:5.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 +set style arrow 2 heads size screen 0.005, 90 +set style arrow 2 lc "dark-green" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename2 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci2(x,y) w l + +pause -1 diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu new file mode 100644 index 0000000..8c530ec --- /dev/null +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu @@ -0,0 +1,38 @@ +#!/bin/gnuplot + +efci2(x,y) = 2.214 + +filename2 = 'map_seniority_vs_excitation_state_3.dat' + +set zrange[0.0:6.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 +set style arrow 2 heads size screen 0.005, 90 +set style arrow 2 lc "dark-green" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename2 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci2(x,y) w l + +pause -1