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update PES

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This commit is contained in:
kossoski 2021-11-03 18:08:46 +01:00
parent 41cb96dfd6
commit ab252235d8
180 changed files with 9091 additions and 425 deletions
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4.8 -29.23970172
4.9 -29.23965739
5.0 -29.23961495
5.1 -29.23957439
5.2 -29.23953569
5.3 -29.23949888
5.4 -29.23946398
5.5 -29.23943095
5.6 -29.23939983
5.7 -29.23937058
5.8 -29.23934313
5.9 -29.23931748
6.0 -29.23929353
6.5 -29.23919780
7.0 -29.23913615
7.5 -29.23909970
8.0 -29.23907965
8.5 -29.23906894
9.0 -29.23906307
9.5 -29.23905960
10.0 -29.23905738

49
Be2_cc-pvtz/pes_s4.e4.dat Normal file
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@ -0,0 +1,49 @@
2.0 -29.24519668
2.1 -29.25029835
2.2 -29.25296264
2.3 -29.25394259
2.4 -29.25386142
2.5 -29.25321448
2.6 -29.25234624
2.7 -29.25145867
2.8 -29.25064966
2.9 -29.24995696
3.0 -29.24938926
3.1 -29.24892613
3.2 -29.24857105
3.3 -29.24829575
3.4 -29.24808324
3.5 -29.24791895
3.6 -29.24779124
3.7 -29.24769112
3.8 -29.24761193
3.9 -29.24755457
4.0 -29.24748803
4.1 -29.24744064
4.2 -29.24739751
4.3 -29.24735722
4.4 -29.24731875
4.5 -29.24728145
4.6 -29.24724478
4.7 -29.24720840
4.8 -29.24717223
4.9 -29.24713611
5.0 -29.24710027
5.1 -29.24706485
5.2 -29.24703010
5.3 -29.24699631
5.4 -29.24696377
5.5 -29.24693263
5.6 -29.24690317
5.7 -29.24687543
5.8 -29.24684947
5.9 -29.24682535
6.0 -29.24680292
6.5 -29.24671467
7.0 -29.24665796
7.5 -29.24662358
8.0 -29.24660412
8.5 -29.24659353
9.0 -29.24658767
9.5 -29.24658401
10.0 -29.24658162

49
Be2_cc-pvtz/pes_s6.e3.dat Normal file
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@ -0,0 +1,49 @@
2.0 -29.23565915
2.1 -29.24141713
2.2 -29.24464430
2.3 -29.24609705
2.4 -29.24639449
2.5 -29.24602859
2.6 -29.24534944
2.7 -29.24457463
2.8 -29.24382332
2.9 -29.24315178
3.0 -29.24257953
3.1 -29.24210610
3.2 -29.24172120
3.3 -29.24141088
3.4 -29.24116092
3.5 -29.24095849
3.6 -29.24079291
3.7 -29.24065566
3.8 -29.24054005
3.9 -29.24044098
4.0 -29.24035481
4.1 -29.24027854
4.2 -29.24021006
4.3 -29.24014764
4.4 -29.24009001
4.5 -29.24003615
4.6 -29.23998535
4.7 -29.23993706
4.8 -29.23989094
4.9 -29.23984677
5.0 -29.23980450
5.1 -29.23976407
5.2 -29.23972548
5.3 -29.23968876
5.4 -29.23965394
5.5 -29.23962100
5.6 -29.23958993
5.7 -29.23956072
5.8 -29.23953333
5.9 -29.23950772
6.0 -29.23948383
6.5 -29.23938829
7.0 -29.23932681
7.5 -29.23929056
8.0 -29.23927071
8.5 -29.23926021
9.0 -29.23925453
9.5 -29.23925118
10.0 -29.23924908

49
Be2_cc-pvtz/pes_s6.e4.dat Normal file
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@ -0,0 +1,49 @@
2.0 -29.24617744
2.1 -29.25125233
2.2 -29.25388559
2.3 -29.25482857
2.4 -29.25470573
2.5 -29.25401484
2.6 -29.25310356
2.7 -29.25217800
2.8 -29.25134099
2.9 -29.25063192
3.0 -29.25005554
3.1 -29.24959951
3.2 -29.24924479
3.3 -29.24897110
3.4 -29.24875995
3.5 -29.24859578
3.6 -29.24846640
3.7 -29.24836227
3.8 -29.24827644
3.9 -29.24820382
4.0 -29.24814056
4.1 -29.24808421
4.2 -29.24803275
4.3 -29.24798481
4.4 -29.24793935
4.5 -29.24789567
4.6 -29.24785329
4.7 -29.24781190
4.8 -29.24777141
4.9 -29.24773179
5.0 -29.24769310
5.1 -29.24765551
5.2 -29.24761912
5.3 -29.24758408
5.4 -29.24755049
5.5 -29.24751843
5.6 -29.24748798
5.7 -29.24745915
5.8 -29.24743194
5.9 -29.24740638
6.0 -29.24738241
6.5 -29.24728562
7.0 -29.24722268
7.5 -29.24718538
8.0 -29.24716501
8.5 -29.24715427
9.0 -29.24714847
9.5 -29.24714506
10.0 -29.24714286

49
Be2_cc-pvtz/pes_s8.e4.dat Normal file
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@ -0,0 +1,49 @@
2.0 -29.24649889
2.1 -29.25158841
2.2 -29.25423390
2.3 -29.25518675
2.4 -29.25506969
2.5 -29.25438088
2.6 -29.25347048
2.7 -29.25254481
2.8 -29.25170793
2.9 -29.25099896
3.0 -29.25042283
3.1 -29.24996713
3.2 -29.24961267
3.3 -29.24933942
3.4 -29.24912879
3.5 -29.24896493
3.6 -29.24883602
3.7 -29.24873239
3.8 -29.24864701
3.9 -29.24857489
4.0 -29.24851219
4.1 -29.24845625
4.2 -29.24840522
4.3 -29.24835760
4.4 -29.24831243
4.5 -29.24826889
4.6 -29.24822660
4.7 -29.24818520
4.8 -29.24814461
4.9 -29.24810481
5.0 -29.24806587
5.1 -29.24802797
5.2 -29.24799120
5.3 -29.24795576
5.4 -29.24792179
5.5 -29.24788928
5.6 -29.24785838
5.7 -29.24782910
5.8 -29.24780147
5.9 -29.24777547
6.0 -29.24775107
6.5 -29.24765250
7.0 -29.24758840
7.5 -29.24755066
8.0 -29.24753038
8.5 -29.24751971
9.0 -29.24751419
9.5 -29.24751095
10.0 -29.24750912

45
Be2_cc-pvtz/plot_error.gnu Normal file
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@ -0,0 +1,45 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_error.png'
set xrange[2.0:10.0]
# VIEW 1
#set logscale y
# VIEW 1
#set yrange[0.0:0.15]
# VIEW 2
#set yrange[0.0:0.02]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
pause -1

43
Be2_cc-pvtz/plot_frac.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_frac.png'
set xrange[2.0:10.0]
# VIEW 1
#set yrange[0.0:1.0]
# VIEW 2
set yrange[0.75:1.0]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo1.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo1.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo2.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo2.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo3.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo3.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo4.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle
# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
pause -1

43
Be2_cc-pvtz/plot_pes.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set xrange[2.0:10.0]
# VIEW 1:
#set yrange[-29.26:-29.1]
# VIEW 2:
set yrange[-29.256:-29.235]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy (Hartree)'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_s4.e2.dat' w l ls 3 notitle, \
'pes_s6.e3.dat' w l ls 3 notitle, \
'pes_CIo1.dat' w l ls 5 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
'pes_CIo2.5.dat' w l ls 5 notitle, \
'pes_CIo3.dat' w l ls 4 notitle, \
'pes_pccd.dat' w l ls 6 notitle, \
'pes_s8.e4.dat' w l ls 3 notitle, \
'pes_CIo4.dat' w l ls 4 notitle, \
'pes_fci.dat' w l ls 2 notitle
# 'pes_g14.dat' w l ls 5 notitle, \
# 'pes_s0.e2.dat' w l ls 1 notitle, \
# 'pes_s2.e2.dat' w l ls 1 notitle, \
# 'pes_s2.e3.dat' w l ls 1 notitle, \
# 'pes_s4.e3.dat' w l ls 1 notitle, \
# 'pes_s0.e4.dat' w l ls 1 notitle, \
# 'pes_s2.e4.dat' w l ls 1 notitle, \
# 'pes_s4.e4.dat' w l ls 1 notitle, \
pause -1

47
F2_cc-pvdz/pes_CIo1.5.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.39948338
1.0 -198.52423079
1.05 -198.61416300
1.1 -198.67862906
1.15 -198.72443399
1.2 -198.75654184
1.25 -198.77852640
1.3 -198.79300492
1.35 -198.80194369
1.4 -198.80683241
1.45 -198.80879460
1.5 -198.80867264
1.55 -198.80706860
1.6 -198.80432157
1.65 -198.80057070
1.7 -198.79710565
1.8 -198.79074733
1.9 -198.78439681
2.0 -198.77881861
2.1 -198.77423477
2.2 -198.77063815
2.3 -198.76790729
2.4 -198.76588047
2.5 -198.76438244
2.6 -198.76326591
2.7 -198.76241757
2.8 -198.76177566
2.9 -198.76130343
3.0 -198.76096904
3.1 -198.76073834
3.2 -198.76057923
3.3 -198.76046869
3.4 -198.76039130
3.5 -198.76033704
4.0 -198.76020182
4.5 -198.76013126
5.0 -198.76007099
5.5 -198.76001817
6.0 -198.75997207
6.5 -198.75992908
7.0 -198.75989203
7.5 -198.75986125
8.0 -198.75983233
8.5 -198.75980732
9.0 -198.75978498
9.5 -198.75976454
10.0 -198.75974643

47
F2_cc-pvdz/pes_CIo1.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.38033159
1.0 -198.50395903
1.05 -198.59299953
1.1 -198.65696456
1.15 -198.70258640
1.2 -198.73472403
1.25 -198.75694422
1.3 -198.77187863
1.35 -198.78146272
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1.45 -198.78992769
1.5 -198.79067837
1.55 -198.78999490
1.6 -198.78836365
1.65 -198.78607326
1.7 -198.78312240
1.8 -198.77697982
1.9 -198.77122149
2.0 -198.76620935
2.1 -198.76210273
2.2 -198.75888629
2.3 -198.75644199
2.4 -198.75461507
2.5 -198.75325040
2.6 -198.75221750
2.7 -198.75141222
2.8 -198.75076576
2.9 -198.75022543
3.0 -198.74977123
3.1 -198.74938855
3.2 -198.74906925
3.3 -198.74880635
3.4 -198.74859405
3.5 -198.74842163
4.0 -198.74796902
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5.0 -198.74769997
5.5 -198.74762291
6.0 -198.74755807
6.5 -198.74750229
7.0 -198.74745490
7.5 -198.74741489
8.0 -198.74737795
8.5 -198.74734604
9.0 -198.74731882
9.5 -198.74729530
10.0 -198.74726863

47
F2_cc-pvdz/pes_CIo2.5.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.66383456
1.0 -198.79099969
1.05 -198.88245480
1.1 -198.94772570
1.15 -198.99373743
1.2 -199.02552598
1.25 -199.04676429
1.3 -199.06015546
1.35 -199.06771695
1.4 -199.07097226
1.45 -199.07108067
1.5 -199.06892595
1.55 -199.06518270
1.6 -199.06036020
1.65 -199.05484419
1.7 -199.04897905
1.8 -199.03700584
1.9 -199.02556635
2.0 -199.01529214
2.1 -199.00644014
2.2 -198.99904170
2.3 -198.99299467
2.4 -198.98812685
2.5 -198.98424070
2.6 -198.98114380
2.7 -198.97867046
2.8 -198.97668681
2.9 -198.97508938
3.0 -198.97380072
3.1 -198.97275875
3.2 -198.97191887
3.3 -198.97124247
3.4 -198.97069973
3.5 -198.97026503
4.0 -198.96910096
4.5 -198.96867316
5.0 -198.96843578
5.5 -198.96825620
6.0 -198.96810759
6.5 -198.96798301
7.0 -198.96787637
7.5 -198.96778415
8.0 -198.96770375
8.5 -198.96763363
9.0 -198.96757133
9.5 -198.96751584
10.0 -198.96746581

47
F2_cc-pvdz/pes_CIo2.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.66226910
1.0 -198.78921343
1.05 -198.88040880
1.1 -198.94537300
1.15 -198.99101765
1.2 -199.02236948
1.25 -199.04309882
1.3 -199.05590803
1.35 -199.06281224
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1.45 -199.06462577
1.5 -199.06157996
1.55 -199.05687343
1.6 -199.05101613
1.65 -199.04435861
1.7 -199.03726778
1.8 -199.02285761
1.9 -199.00889690
2.0 -198.99608284
2.1 -198.98475075
2.2 -198.97499812
2.3 -198.96677262
2.4 -198.95993262
2.5 -198.95429050
2.6 -198.94964861
2.7 -198.94582789
2.8 -198.94268290
2.9 -198.94009814
3.0 -198.93797965
3.1 -198.93624483
3.2 -198.93482667
3.3 -198.93366789
3.4 -198.93272266
3.5 -198.93195231
4.0 -198.92976739
4.5 -198.92885616
5.0 -198.92831147
5.5 -198.92789863
6.0 -198.92756216
6.5 -198.92728125
7.0 -198.92704335
7.5 -198.92683969
8.0 -198.92666252
8.5 -198.92650803
9.0 -198.92637155
9.5 -198.92625017
10.0 -198.92614130

47
F2_cc-pvdz/pes_CIo3.5.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.67508398
1.0 -198.80285781
1.05 -198.89501734
1.1 -198.96107743
1.15 -199.00795541
1.2 -199.04069051
1.25 -199.06296316
1.3 -199.07748751
1.35 -199.08629503
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1.45 -199.09254056
1.5 -199.09204217
1.55 -199.09010346
1.6 -199.08722787
1.65 -199.08378586
1.7 -199.08013373
1.8 -199.07287925
1.9 -199.06633348
2.0 -199.06091167
2.1 -199.05667725
2.2 -199.05351604
2.3 -199.05123655
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2.1 -199.04980939
2.2 -199.04668753
2.3 -199.04432221
2.4 -199.04272639
2.5 -199.04163801
2.6 -199.04090087
2.7 -199.04039942
2.8 -199.04005527
2.9 -199.03981681
3.0 -199.03965393
3.1 -199.03954358
3.2 -199.03949451
3.3 -199.03944462
3.4 -199.03941229
3.5 -199.03940241
4.0 -199.03942693
4.5 -199.03945751
5.0 -199.03947301
5.5 -199.03948057
6.0 -199.03948333
6.5 -199.03948450
7.0 -199.03948425
7.5 -199.03948338
8.0 -199.03948189
8.5 -199.03948086
9.0 -199.03947967
9.5 -199.03947861
10.0 -199.03947672

47
F2_cc-pvdz/pes_s6.e3.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.66433984
1.0 -198.79148064
1.05 -198.88287034
1.1 -198.94803140
1.15 -198.99388776
1.2 -199.02547689
1.25 -199.04647740
1.3 -199.05959853
1.35 -199.06686146
1.4 -199.06979180
1.45 -199.06954997
1.5 -199.06702176
1.55 -199.06288502
1.6 -199.05765788
1.65 -199.05173766
1.7 -199.04542820
1.8 -199.03250809
1.9 -199.02012982
2.0 -199.00893572
2.1 -198.99920045
2.2 -198.99097065
2.3 -198.98415620
2.4 -198.97859208
2.5 -198.97408416
2.6 -198.97043980
2.7 -198.96748990
2.8 -198.96509500
2.9 -198.96314527
3.0 -198.96155654
3.1 -198.96026170
3.2 -198.95920988
3.3 -198.95835818
3.4 -198.95767122
3.5 -198.95711948
4.0 -198.95563783
4.5 -198.95510240
5.0 -198.95481378
5.5 -198.95459970
6.0 -198.95442492
6.5 -198.95427932
7.0 -198.95415563
7.5 -198.95404923
8.0 -198.95395708
8.5 -198.95387648
9.0 -198.95380538
9.5 -198.95374217
10.0 -198.95368545

47
F2_cc-pvdz/pes_s6.e4.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.67500915
1.0 -198.80277673
1.05 -198.89492743
1.1 -198.96097399
1.15 -199.00783499
1.2 -199.04054952
1.25 -199.06279843
1.3 -199.07729595
1.35 -199.08601924
1.4 -199.09066788
1.45 -199.09225028
1.5 -199.09171310
1.55 -199.08973316
1.6 -199.08681394
1.65 -199.08332762
1.7 -199.07962850
1.8 -199.07227486
1.9 -199.06563018
2.0 -199.06011543
2.1 -199.05336649
2.2 -199.05256339
2.3 -199.05022301
2.4 -199.04856999
2.5 -199.04741662
2.6 -199.04661179
2.7 -199.04604465
2.8 -199.04564388
2.9 -199.04535542
3.0 -199.04515328
3.1 -199.04501262
3.2 -199.04491860
3.3 -199.04485834
3.4 -199.04482202
3.5 -199.04480262
4.0 -199.04480486
4.5 -199.04483057
5.0 -199.04484494
5.5 -199.04485164
6.0 -199.04485477
6.5 -199.04485591
7.0 -199.04485591
7.5 -199.04485545
8.0 -199.04485461
8.5 -199.04485374
9.0 -199.04485286
9.5 -199.04485192
10.0 -199.04485107

47
F2_cc-pvdz/pes_s8.e4.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.68102042
1.0 -198.80899587
1.05 -198.90127933
1.1 -198.96744027
1.15 -199.01435395
1.2 -199.04709592
1.25 -199.06935220
1.3 -199.08382300
1.35 -199.09256515
1.4 -199.09710782
1.45 -199.09861771
1.5 -199.09799591
1.55 -199.09591941
1.6 -199.09290392
1.65 -199.08933343
1.7 -199.08549691
1.8 -199.07781234
1.9 -199.07085866
2.0 -199.06505844
2.1 -199.06049096
2.2 -199.05704281
2.3 -199.05452933
2.4 -199.05273693
2.5 -199.05147242
2.6 -199.05058835
2.7 -199.04995593
2.8 -199.04950913
2.9 -199.04918845
3.0 -199.04895971
3.1 -199.04879815
3.2 -199.04868316
3.3 -199.04860742
3.4 -199.04855869
3.5 -199.04852949
4.0 -199.04850951
4.5 -199.04853051
5.0 -199.04854440
5.5 -199.04855217
6.0 -199.04855559
6.5 -199.04855694
7.0 -199.04855728
7.5 -199.04855855
8.0 -199.04855626
8.5 -199.04855635
9.0 -199.04855543
9.5 -199.04855491
10.0 -199.04855405

49
F2_cc-pvdz/plot_error.gnu Normal file
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@ -0,0 +1,49 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_error.png'
#set xrange[0.95:5.0]
set xrange[0.95:10.0]
# VIEW 1
#set logscale y
#set yrange[1.0e-3:1.0]
# VIEW 2
#set yrange[0.0:0.35]
# VIEW 3
set yrange[0.0:0.15]
# VIEW 4
#set yrange[0.0:0.02]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
pause -1

43
F2_cc-pvdz/plot_frac.gnu Normal file
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@ -0,0 +1,43 @@
#!/bin/gnuplot
set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
set output 'plot_frac.png'
set xrange[0.95:5.0]
# VIEW 1
#set yrange[0.0:1.0]
# VIEW 2
set yrange[0.75:1.0]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo1.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo1.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo2.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo2.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo3.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo3.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo4.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle
# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
#pause -1

44
F2_cc-pvdz/plot_pes.gnu Normal file
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@ -0,0 +1,44 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set xrange[0.95:6.0]
set xrange[0.95:10.0]
# VIEW 1:
set yrange[-199.15:-198.55]
# VIEW 2:
#set yrange[-199.11:-198.90]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy (Hartree)'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_s4.e2.dat' w l ls 3 notitle, \
'pes_s6.e3.dat' w l ls 3 notitle, \
'pes_s8.e4.dat' w l ls 3 notitle, \
'pes_CIo1.dat' w l ls 5 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
'pes_CIo2.5.dat' w l ls 5 notitle, \
'pes_CIo3.dat' w l ls 4 notitle, \
'pes_CIo3.5.dat' w l ls 5 notitle, \
'pes_CIo4.dat' w l ls 4 notitle, \
'pes_pccd.dat' w l ls 6 notitle, \
'pes_fci.dat' w l ls 2 notitle
# 'pes_s0.e2.dat' w l ls 1 notitle, \
# 'pes_s2.e2.dat' w l ls 1 notitle, \
# 'pes_s2.e3.dat' w l ls 1 notitle, \
# 'pes_s4.e3.dat' w l ls 1 notitle, \
# 'pes_s0.e4.dat' w l ls 1 notitle, \
# 'pes_s2.e4.dat' w l ls 1 notitle, \
# 'pes_s4.e4.dat' w l ls 1 notitle, \
pause -1

47
F2_cc-pvtz/pes_CIo1.5.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.49746200
1.0 -198.61926809
1.05 -198.70668723
1.1 -198.76944318
1.15 -198.81397808
1.2 -198.84467916
1.25 -198.86493550
1.3 -198.87741574
1.35 -198.88418972
1.4 -198.88684412
1.45 -198.88660290
1.5 -198.88439538
1.55 -198.88091060
1.6 -198.87667154
1.65 -198.87206232
1.7 -198.86735692
1.8 -198.85836562
1.9 -198.85033866
2.0 -198.84384899
2.1 -198.83899936
2.2 -198.83516672
2.3 -198.83226219
2.4 -198.83008719
2.5 -198.82847957
2.6 -198.82729905
2.7 -198.82643974
2.8 -198.82581516
2.9 -198.82535845
3.0 -198.82501001
3.1 -198.82473577
3.2 -198.82451444
3.3 -198.82433883
3.4 -198.82421033
3.5 -198.82412295
4.0 -198.82396998
4.5 -198.82390272
5.0 -198.82383464
5.5 -198.82376848
6.0 -198.82370998
6.5 -198.82365966
7.0 -198.82361301
7.5 -198.82357400
8.0 -198.82354032
8.5 -198.82351004
9.0 -198.82348362
9.5 -198.82345865
10.0 -198.82343606

47
F2_cc-pvtz/pes_CIo1.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.45950628
1.0 -198.58070670
1.05 -198.66662349
1.1 -198.72775224
1.15 -198.77147930
1.2 -198.80229262
1.25 -198.82330288
1.3 -198.83693467
1.35 -198.84508819
1.4 -198.84924501
1.45 -198.85052277
1.5 -198.84977647
1.55 -198.84769112
1.6 -198.84476361
1.65 -198.84136840
1.7 -198.83777450
1.8 -198.83074654
1.9 -198.82467894
2.0 -198.81957393
2.1 -198.81572847
2.2 -198.81283506
2.3 -198.81069074
2.4 -198.80910633
2.5 -198.80794431
2.6 -198.80708288
2.7 -198.80643802
2.8 -198.80594379
2.9 -198.80555150
3.0 -198.80522797
3.1 -198.80495008
3.2 -198.80470587
3.3 -198.80447950
3.4 -198.80427263
3.5 -198.80407803
4.0 -198.80336361
4.5 -198.80301510
5.0 -198.80285480
5.5 -198.80275767
6.0 -198.80268200
6.5 -198.80261881
7.0 -198.80256570
7.5 -198.80251739
8.0 -198.80247990
8.5 -198.80244412
9.0 -198.80241377
9.5 -198.80238571
10.0 -198.80236121

47
F2_cc-pvtz/pes_CIo2.5.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.86419105
1.0 -198.98824184
1.05 -199.07762518
1.1 -199.14132005
1.15 -199.18587542
1.2 -199.21608867
1.25 -199.23552590
1.3 -199.24687705
1.35 -199.25219687
1.4 -199.25307042
1.45 -199.25072572
1.5 -199.24611520
1.55 -199.23997367
1.6 -199.23286425
1.65 -199.22521569
1.7 -199.21735306
1.8 -199.20187823
1.9 -199.18762898
2.0 -199.17512533
2.1 -199.16447402
2.2 -199.15554169
2.3 -199.14813892
2.4 -199.14204933
2.5 -199.13706611
2.6 -199.13300184
2.7 -199.12969627
2.8 -199.12701478
2.9 -199.12483976
3.0 -199.12307685
3.1 -199.12164285
3.2 -199.12047417
3.3 -199.11951585
3.4 -199.11872704
3.5 -199.11807383
4.0 -199.11608190
4.5 -199.11516951
5.0 -199.11467048
5.5 -199.11433053
6.0 -199.11406349
6.5 -199.11384202
7.0 -199.11365538
7.5 -199.11349447
8.0 -199.11335526
8.5 -199.11323300
9.0 -199.11312540
9.5 -199.11302923
10.0 -199.11294359

47
F2_cc-pvtz/pes_CIo2.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.86047531
1.0 -198.98424392
1.05 -199.07327111
1.1 -199.13654327
1.15 -199.18061605
1.2 -199.21028072
1.25 -199.22909588
1.3 -199.23974826
1.35 -199.24429241
1.4 -199.24431469
1.45 -199.24104431
1.5 -199.23543663
1.55 -199.22822899
1.6 -199.21998717
1.65 -199.21114315
1.7 -199.20202570
1.8 -199.18389477
1.9 -199.16686395
2.0 -199.15148001
2.1 -199.13808681
2.2 -199.12653013
2.3 -199.11668275
2.4 -199.10835754
2.5 -199.10135849
2.6 -199.09549620
2.7 -199.09060080
2.8 -199.08652277
2.9 -199.08312757
3.0 -199.08030068
3.1 -199.07794120
3.2 -199.07596869
3.3 -199.07431420
3.4 -199.07292508
3.5 -199.07175487
4.0 -199.06804083
4.5 -199.06619929
5.0 -199.06511814
5.5 -199.06435529
6.0 -199.06375347
6.5 -199.06325640
7.0 -199.06283718
7.5 -199.06247843
8.0 -199.06216867
8.5 -199.06189749
9.0 -199.06165893
9.5 -199.06144638
10.0 -199.06125674

47
F2_cc-pvtz/pes_CIo3.5.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.82825835
1.0 -199.00818257
1.05 -199.09832091
1.1 -199.16307676
1.15 -199.20884687
1.2 -199.24043932
1.25 -199.26132298
1.3 -199.27402275
1.35 -199.28103474
1.4 -199.28360262
1.45 -199.28324403
1.5 -199.28067748
1.55 -199.27698040
1.6 -199.27228088
1.65 -199.26739978
1.7 -199.26230809
1.8 -199.25297313
1.9 -199.24511426
2.0 -199.23908887
2.1 -199.23464182
2.2 -199.23139155
2.3 -199.22903649
2.4 -199.22747525
2.5 -199.22633914
2.6 -199.22556831
2.7 -199.22502531
2.8 -199.22468156
2.9 -199.22444041
3.0 -199.22427406
3.1 -199.22413816
3.2 -199.22405895
3.3 -199.22399506
3.4 -199.22399453
3.5 -199.22394167
4.0 -199.22393340
4.5 -199.22396087
5.0 -199.22397655
5.5 -199.22398097
6.0 -199.22396586
6.5 -199.22395140
7.0 -199.22394543
7.5 -199.22395092
8.0 -199.22391744
8.5 -199.22396242
9.0 -199.22396925
9.5 -199.22397258
10.0 -199.22395069

47
F2_cc-pvtz/pes_CIo3.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.87564423
1.0 -199.00014957
1.05 -199.08997050
1.1 -199.15422691
1.15 -199.19962932
1.2 -199.23088685
1.25 -199.25157016
1.3 -199.26435747
1.35 -199.27126614
1.4 -199.27393507
1.45 -199.27356604
1.5 -199.27115117
1.55 -199.26739149
1.6 -199.26287562
1.65 -199.25799478
1.7 -199.25308695
1.8 -199.24392270
1.9 -199.23628282
2.0 -199.23035450
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9.0 -199.10041706
9.5 -199.10029813
10.0 -199.10019195

47
F2_cc-pvtz/pes_s6.e4.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.88323516
1.0 -199.00799414
1.05 -199.09820659
1.1 -199.16299790
1.15 -199.20860220
1.2 -199.24020285
1.25 -199.26093312
1.3 -199.27372649
1.35 -199.28061811
1.4 -199.28312882
1.45 -199.28269244
1.5 -199.28016858
1.55 -199.27622645
1.6 -199.27158315
1.65 -199.26658468
1.7 -199.26153420
1.8 -199.25199633
1.9 -199.24407498
2.0 -199.23791949
2.1 -199.23358223
2.2 -199.22991616
2.3 -199.22756744
2.4 -199.22582574
2.5 -199.22461731
2.6 -199.22379067
2.7 -199.22324399
2.8 -199.22282752
2.9 -199.22258479
3.0 -199.22238090
3.1 -199.22227337
3.2 -199.22219329
3.3 -199.22214483
3.4 -199.22208561
3.5 -199.22206708
4.0 -199.21832294
4.5 -199.22205321
5.0 -199.22205545
5.5 -199.22205990
6.0 -199.22205634
6.5 -199.22205237
7.0 -199.22205737
7.5 -199.22205781
8.0 -199.22206175
8.5 -199.22206135
9.0 -199.22206434
9.5 -199.22206748
10.0 -199.22206220

47
F2_cc-pvtz/pes_s8.e4.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.89275642
1.0 -199.01800749
1.05 -199.10888569
1.1 -199.17374378
1.15 -199.21981354
1.2 -199.25057841
1.25 -199.27153173
1.3 -199.28471197
1.35 -199.29155660
1.4 -199.29399360
1.45 -199.29378729
1.5 -199.29128917
1.55 -199.28762136
1.6 -199.28231925
1.65 -199.27683927
1.7 -199.27170721
1.8 -199.26152751
1.9 -199.25321452
2.0 -199.24675978
2.1 -199.24173273
2.2 -199.23782534
2.3 -199.23500984
2.4 -199.23337617
2.5 -199.23190313
2.6 -199.23086522
2.7 -199.23030463
2.8 -199.22966382
2.9 -199.22942658
3.0 -199.22916507
3.1 -199.22895996
3.2 -199.22875670
3.3 -199.22877613
3.4 -199.22872250
3.5 -199.22869949
4.0 -199.22850192
4.5 -199.22843071
5.0 -199.22844756
5.5 -199.22839822
6.0 -199.22849531
6.5 -199.22844849
7.0 -199.22857918
7.5 -199.22849827
8.0 -199.22844187
8.5 -199.22853101
9.0 -199.22850655
9.5 -199.22851114
10.0 -199.22852799

49
F2_cc-pvtz/plot_error.gnu Normal file
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#!/bin/gnuplot
set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
set output 'plot_error.png'
#set xrange[0.95:5.0]
set xrange[0.95:10.0]
# VIEW 1
#set logscale y
#set yrange[1.0e-3:1.0]
# VIEW 2
#set yrange[0.0:0.35]
# VIEW 3
set yrange[0.0:0.15]
# VIEW 4
#set yrange[0.0:0.02]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
#pause -1

43
F2_cc-pvtz/plot_frac.gnu Normal file
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@ -0,0 +1,43 @@
#!/bin/gnuplot
set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
set output 'plot_frac.png'
set xrange[0.95:5.0]
# VIEW 1
#set yrange[0.0:1.0]
# VIEW 2
set yrange[0.75:1.0]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo1.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo1.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo2.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo2.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo3.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo3.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_CIo4.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle
# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
#pause -1

44
F2_cc-pvtz/plot_pes.gnu Normal file
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@ -0,0 +1,44 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set xrange[0.95:6.0]
set xrange[0.95:10.0]
# VIEW 1:
#set yrange[-199.35:-198.75]
# VIEW 2:
set yrange[-199.35:-199.00]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy (Hartree)'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_s4.e2.dat' w l ls 3 notitle, \
'pes_s6.e3.dat' w l ls 3 notitle, \
'pes_s8.e4.dat' w l ls 3 notitle, \
'pes_CIo1.dat' w l ls 5 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
'pes_CIo2.5.dat' w l ls 5 notitle, \
'pes_CIo3.dat' w l ls 4 notitle, \
'pes_CIo3.5.dat' w l ls 5 notitle, \
'pes_CIo4.dat' w l ls 4 notitle, \
'pes_pccd.dat' w l ls 6 notitle, \
'pes_fci.dat' w l ls 2 notitle
# 'pes_s0.e2.dat' w l ls 1 notitle, \
# 'pes_s2.e2.dat' w l ls 1 notitle, \
# 'pes_s2.e3.dat' w l ls 1 notitle, \
# 'pes_s4.e3.dat' w l ls 1 notitle, \
# 'pes_s0.e4.dat' w l ls 1 notitle, \
# 'pes_s2.e4.dat' w l ls 1 notitle, \
# 'pes_s4.e4.dat' w l ls 1 notitle, \
pause -1

48
H2O_cc-pvdz/pes_CIo1.5.dat Normal file
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@ -0,0 +1,48 @@
0.6 -75.42430569
0.65 -75.67522508
0.7 -75.84574482
0.75 -75.95945349
0.8 -76.03217440
0.85 -76.07502413
0.9 -76.09671402
0.9572 -76.10325696
1.0 -76.09913913
1.05 -76.08755549
1.1 -76.07096177
1.2 -76.02956127
1.3 -75.98353895
1.4 -75.93718511
1.5 -75.89287219
1.6 -75.85225675
1.7 -75.81508014
1.8 -75.78232510
1.9 -75.75354571
2.0 -75.72777282
2.1 -75.69149233
2.2 -75.67557928
2.3 -75.68441529
2.4 -75.68899788
2.5 -75.69151716
2.6 -75.69299329
2.7 -75.69388722
2.8 -75.69443440
2.9 -75.69476757
3.0 -75.69496508
3.1 -75.69507537
3.2 -75.69512900
3.3 -75.69514540
3.4 -75.69513771
3.5 -75.69511489
3.6 -75.69508309
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3.8 -75.69500942
3.9 -75.69497252
4.0 -75.69493737
4.5 -75.69479908
5.0 -75.69470880
5.5 -75.69464183
6.0 -75.69458778
6.5 -75.69454270
7.0 -75.69450436
7.5 -75.69440868
8.0 -75.69438020

48
H2O_cc-pvdz/pes_CIo1.dat Normal file
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@ -0,0 +1,48 @@
0.6 -75.39716459
0.65 -75.64760784
0.7 -75.81729333
0.75 -75.92879962
0.8 -76.00102108
0.85 -76.04443626
0.9 -76.06612625
0.9572 -76.07211965
1.0 -76.06728947
1.05 -76.05464270
1.1 -76.03684711
1.2 -75.99283849
1.3 -75.94506125
1.4 -75.89865323
1.5 -75.85623940
1.6 -75.81779405
1.7 -75.78352925
1.8 -75.75299751
1.9 -75.72622115
2.0 -75.70273869
2.1 -75.66851136
2.2 -75.65708986
2.3 -75.66686523
2.4 -75.67162843
2.5 -75.67423446
2.6 -75.67580286
2.7 -75.67682928
2.8 -75.67755735
2.9 -75.67811069
3.0 -75.67852840
3.1 -75.67879543
3.2 -75.67893956
3.3 -75.67900326
3.4 -75.67902431
3.5 -75.67902658
3.6 -75.67901763
3.7 -75.67900162
3.8 -75.67898376
3.9 -75.67896547
4.0 -75.67894417
4.5 -75.67884376
5.0 -75.67876378
5.5 -75.67869835
6.0 -75.67864578
6.5 -75.67860168
7.0 -75.67856244
7.5 -75.67850213
8.0 -75.67847396

48
H2O_cc-pvdz/pes_CIo2.5.dat Normal file
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@ -0,0 +1,48 @@
0.6 -75.53941089
0.65 -75.79302796
0.7 -75.96602014
0.75 -76.08159278
0.8 -76.15606849
0.85 -76.20100066
0.9 -76.22469649
0.9572 -76.23344449
1.0 -76.23092402
1.05 -76.22114425
1.1 -76.20626493
1.2 -76.16781957
1.3 -76.12478369
1.4 -76.08206825
1.5 -76.04223500
1.6 -76.00647926
1.7 -75.97521063
1.8 -75.94854487
1.9 -75.92628595
2.0 -75.90800376
2.1 -75.88955583
2.2 -75.86723511
2.3 -75.84972051
2.4 -75.83626157
2.5 -75.82607821
2.6 -75.81849002
2.7 -75.81290655
2.8 -75.80883287
2.9 -75.80588260
3.0 -75.80375663
3.1 -75.80222319
3.2 -75.80111227
3.3 -75.80030786
3.4 -75.79972661
3.5 -75.79930823
3.6 -75.79900799
3.7 -75.79879208
3.8 -75.79863779
3.9 -75.79852683
4.0 -75.79844740
4.5 -75.79828718
5.0 -75.79826108
5.5 -75.79825726
6.0 -75.79825639
6.5 -75.79825612
7.0 -75.79825592
7.5 -75.77699586
8.0 -75.77695846

48
H2O_cc-pvdz/pes_CIo2.dat Normal file
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@ -0,0 +1,48 @@
0.6 -75.53811987
0.65 -75.79163448
0.7 -75.96450601
0.75 -76.07992047
0.8 -76.15424827
0.85 -76.19903004
0.9 -76.22254785
0.9572 -76.23105974
1.0 -76.22833818
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1.1 -76.20310312
1.2 -76.16387042
1.3 -76.11977373
1.4 -76.07569591
1.5 -76.03423988
1.6 -75.99666038
1.7 -75.96346674
1.8 -75.93474148
1.9 -75.91038894
2.0 -75.89009758
2.1 -75.86969484
2.2 -75.84631540
2.3 -75.82848809
2.4 -75.81502617
2.5 -75.80495177
2.6 -75.79749319
2.7 -75.79203159
2.8 -75.78807186
2.9 -75.78522528
3.0 -75.78318525
3.1 -75.78172250
3.2 -75.78067466
3.3 -75.77992404
3.4 -75.77938665
3.5 -75.77899993
3.6 -75.77871804
3.7 -75.77851437
3.8 -75.77836339
3.9 -75.77825359
4.0 -75.77817217
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5.0 -75.77791960
5.5 -75.77789346
6.0 -75.77787105
6.5 -75.77785217
7.0 -75.77783604
7.5 -75.76613607
8.0 -75.76609780

48
H2O_cc-pvdz/pes_CIo3.5.dat Normal file
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@ -0,0 +1,48 @@
0.6 -75.54375421
0.65 -75.79770374
0.7 -75.97104392
0.75 -76.08699148
0.8 -76.16182434
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1.0 -76.23845011
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1.6 -76.02519010
1.7 -75.99685922
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2.2 -75.91936688
2.3 -75.91237734
2.4 -75.90728589
2.5 -75.90361898
2.6 -75.90098725
2.7 -75.89909611
2.8 -75.89773339
2.9 -75.89675019
3.0 -75.89603858
3.1 -75.89551943
3.2 -75.89513749
3.3 -75.89485605
3.4 -75.89464809
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3.6 -75.89437970
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3.9 -75.89418277
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6.0 -75.89404499
6.5 -75.89404444
7.0 -75.89404213
7.5 -75.82571454
8.0 -75.82571064

48
H2O_cc-pvdz/pes_CIo3.dat Normal file
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@ -0,0 +1,48 @@
0.6 -75.54204132
0.65 -75.79585818
0.7 -75.96904446
0.75 -76.08477900
0.8 -76.15947359
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1.0 -76.23552146
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1.1 -76.21159930
1.2 -76.17410900
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1.4 -76.09116174
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1.6 -76.01952064
1.7 -75.99056135
1.8 -75.96638963
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2.1 -75.91788934
2.2 -75.90499893
2.3 -75.89485179
2.4 -75.88712351
2.5 -75.88135794
2.6 -75.87712888
2.7 -75.87408898
2.8 -75.87197981
2.9 -75.87060046
3.0 -75.86972394
3.1 -75.86911507
3.2 -75.86864335
3.3 -75.86827252
3.4 -75.86798829
3.5 -75.86777571
3.6 -75.86761871
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3.9 -75.86735761
4.0 -75.86731241
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5.0 -75.86719593
5.5 -75.86719179
6.0 -75.86719014
6.5 -75.86718928
7.0 -75.86718856
7.5 -75.81887778
8.0 -75.81887446

48
H2O_cc-pvdz/pes_CIo4.dat Normal file
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0.6 -75.54434089
0.65 -75.79834497
0.7 -75.97173943
0.75 -76.08773102
0.8 -76.16262396
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1.9 -75.95801363
2.0 -75.94386862
2.1 -75.93330519
2.2 -75.92561279
2.3 -75.92018324
2.4 -75.91640544
2.5 -75.91378811
2.6 -75.91196854
2.7 -75.91069398
2.8 -75.90979495
2.9 -75.90915856
3.0 -75.90870476
3.1 -75.90837499
3.2 -75.90813051
3.3 -75.90794814
3.4 -75.90781101
3.5 -75.90770747
3.6 -75.90762878
3.7 -75.90756866
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