add C2 excitation energies
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kossoski
parent
8fd33462ac
commit
41cb96dfd6
50
excitation_energies/C2_aug-cc-pvdz/GS_HF/fci
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50
excitation_energies/C2_aug-cc-pvdz/GS_HF/fci
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2.21
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2.50
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0.0505612559692 -0.645243632414 -0.605352250825
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+++++-+---------------------------------------------------------
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+++++-+---------------------------------------------------------
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0.0505992276926 0.645047834966 -0.60552409466
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++++-++---------------------------------------------------------
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++++-++---------------------------------------------------------
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-0.833814657552 2.0136182538e-05 0.0336142263081
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++++++----------------------------------------------------------
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++++++----------------------------------------------------------
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_______________________________________________________________________-
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1.32 1.32 2.21 2.50
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s1 s2 s3 s4
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0.0505386188704 0. 0. 0.647789575694 -0.608981474806 0.
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+++++-+---------------------------------------------------------
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+++++-+---------------------------------------------------------
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0.0506671771222 0. 0. -0.647865596599 -0.608877886225 0.
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++++-++---------------------------------------------------------
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++++-++---------------------------------------------------------
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-0.838735721585 0. 0. -6.61174053588e-05 0.0333119151012 0.
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++++++----------------------------------------------------------
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++++++----------------------------------------------------------
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2.30211906142e-06 0.651303119736 1.06494071107e-06 0. 0. -4.89782163381e-06
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++++++----------------------------------------------------------
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++++-++---------------------------------------------------------
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-2.29762271371e-06 1.30588463431e-06 0.651284338169 0. 0. -5.53586169959e-06
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++++++----------------------------------------------------------
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+++++-+---------------------------------------------------------
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2.29760183595e-06 -8.51219299161e-07 0.651280663226 0. 0. 5.4015022662e-06
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+++++-+---------------------------------------------------------
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++++++----------------------------------------------------------
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-2.29062099862e-06 0.651295200828 -1.55917086513e-06 0. 0. 4.48400699937e-06
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++++-++---------------------------------------------------------
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++++++----------------------------------------------------------
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@ -0,0 +1,19 @@
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0 2 1.87021794 2.44066949 10.56474091 # s3 s4 sx
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0 3 1.87021794 2.44066949 10.56474091 # s3 s4 sx
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0 4 1.52162495 1.94855414 10.00155383 # s3 s4 sx
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2 2 2.34396793 2.37512621 2.37512621 # s3 s1 s2
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2 3 1.54482486 1.54482486 2.04645982 # s1 s2 s3
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2 4 1.30146432 1.68731674 1.92255461 # s3 s4 s1
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4 2 4.22251586 4.22251587 5.55694035 # s1 s2 s3
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4 3 1.66062898 1.66062904 3.46080412 # s1 s2 s3
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4 4 2.05956042 2.21921666 2.21921684 # s3 s1 s2
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6 2 4.22251586 4.22251587 5.55694035 # s1 s2 s3
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6 3 0.73254124 0.73254124 3.52696136 # s1 s2 s3
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6 4 1.35260655 1.35261767 2.24158193 # s1 s2 s3
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8 2 4.22251586 4.22251587 5.55694035 # s1 s2 s3
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8 3 0.73254124 0.73254124 3.52696136 # s1 s2 s3
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8 4 1.37404100 1.37402690 2.27950439 # s1 s2 s3
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@ -0,0 +1,15 @@
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2 2 2.37512621
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2 3 1.54482486
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2 4 1.92255461
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4 2 4.22251587
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4 3 1.66062898
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4 4 2.21921666
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6 2 4.22251586
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6 3 0.73254124
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6 4 1.35260655
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8 2 4.22251586
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8 3 0.73254124
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8 4 1.37404100
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@ -0,0 +1,19 @@
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0 2 1.87021794
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0 3 1.87021794
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0 4 1.52162495
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2 2 2.34396793
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2 3 2.04645982
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2 4 1.30146432
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4 2 5.55694035
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4 3 3.46080412
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4 4 2.05956042
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6 2 5.55694035
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6 3 3.52696136
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6 4 2.24158193
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8 2 5.55694035
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8 3 3.52696136
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8 4 2.27950439
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43
excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_all_states.gnu
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excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_all_states.gnu
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#!/bin/gnuplot
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efci2(x,y) = 1.319
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efci3(x,y) = 2.214
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filename2 = 'map_seniority_vs_excitation_state_2.dat'
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filename3 = 'map_seniority_vs_excitation_state_3.dat'
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set zrange[0.0:6.0]
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set terminal wxt enhanced size 400,600
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unset key
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set ticslevel 0
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set xlabel 'seniority'
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set ylabel 'excitation'
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set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0
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set xtics 2
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set ytics 1
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set view 74,159
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#set xyplane at 0
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#set grid x y z vertical linewidth 1
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set style fill transparent solid 0.25
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set style arrow 1 heads size screen 0.005, 90
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set style arrow 1 lc "violet" lw 1.5
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set style arrow 2 heads size screen 0.005, 90
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set style arrow 2 lc "dark-green" lw 1.5
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set samples 2
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set isosamples 2
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splot filename2 using 1:2:3 with lines, \
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'' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \
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efci2(x,y) w l, \
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filename3 using 1:2:3 with lines, \
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'' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 2, \
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efci3(x,y) w l
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pause -1
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38
excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu
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excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu
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#!/bin/gnuplot
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efci2(x,y) = 1.319
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filename2 = 'map_seniority_vs_excitation_state_2.dat'
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set zrange[0.0:5.0]
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set terminal wxt enhanced size 400,600
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unset key
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set ticslevel 0
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set xlabel 'seniority'
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set ylabel 'excitation'
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set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0
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set xtics 2
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set ytics 1
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set view 74,159
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#set xyplane at 0
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#set grid x y z vertical linewidth 1
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set style fill transparent solid 0.25
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set style arrow 1 heads size screen 0.005, 90
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set style arrow 1 lc "violet" lw 1.5
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set style arrow 2 heads size screen 0.005, 90
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set style arrow 2 lc "dark-green" lw 1.5
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set samples 2
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set isosamples 2
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splot filename2 using 1:2:3 with lines, \
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'' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \
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efci2(x,y) w l
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pause -1
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38
excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu
Normal file
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excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu
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#!/bin/gnuplot
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efci2(x,y) = 2.214
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filename2 = 'map_seniority_vs_excitation_state_3.dat'
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set zrange[0.0:6.0]
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set terminal wxt enhanced size 400,600
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unset key
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set ticslevel 0
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set xlabel 'seniority'
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set ylabel 'excitation'
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set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0
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set xtics 2
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set ytics 1
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set view 74,159
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#set xyplane at 0
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#set grid x y z vertical linewidth 1
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set style fill transparent solid 0.25
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set style arrow 1 heads size screen 0.005, 90
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set style arrow 1 lc "violet" lw 1.5
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set style arrow 2 heads size screen 0.005, 90
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set style arrow 2 lc "dark-green" lw 1.5
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set samples 2
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set isosamples 2
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splot filename2 using 1:2:3 with lines, \
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'' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \
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efci2(x,y) w l
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pause -1
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