add C2 excitation energies

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
+    ++++-++---------------------------------------------------------
+    ++++++----------------------------------------------------------
+

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

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 

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 

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

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

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