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This commit is contained in:
kossoski 2022-02-03 22:13:21 +01:00
parent a3dba4ce66
commit 5195d1ef5b
9 changed files with 231 additions and 11 deletions
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48
F2_cc-pvdz/pes_ooCIs0.dat
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@ -1 +1,47 @@
0.95 -198.68176675
0.95 -198.44350532
1.0 -198.56902867
1.05 -198.65921878
1.1 -198.72365302
1.15 -198.76929680
1.2 -198.80132386
1.25 -198.82308892
1.3 -198.83748278
1.35 -198.84643059
1.4 -198.85133497
1.45 -198.85333069
1.5 -198.85333112
1.55 -198.85181841
1.6 -198.84929870
1.65 -198.84610499
1.7 -198.84251511
1.8 -198.83507249
1.9 -198.82771321
2.0 -198.82109107
2.1 -198.81542833
2.2 -198.81075415
2.3 -198.80698872
2.4 -198.80399965
2.5 -198.80164230
2.6 -198.79977927
2.7 -198.79829621
2.8 -198.79710762
2.9 -198.79615032
3.0 -198.79537740
3.1 -198.79475255
3.2 -198.79425002
3.3 -198.79384705
3.4 -198.79353061
3.5 -198.79328080
4.0 -198.79268641
4.5 -198.79248588
5.0 -198.79237219
5.5 -198.79228708
6.0 -198.79222438
6.5 -198.79216981
7.0 -198.79212675
7.5 -198.79208684
8.0 -198.79205305
8.5 -198.79202296
9.0 -198.79199700
9.5 -198.79197338
10.0 -198.79195202

47
F2_cc-pvdz/pes_ooCIs2.dat Normal file
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@ -0,0 +1,47 @@
0.95 -198.47360249
1.0 -198.59991614
1.05 -198.68976232
1.1 -198.75332840
1.15 -198.79736469
1.2 -198.82760533
1.25 -198.84768878
1.3 -198.86018682
1.35 -198.86702648
1.4 -198.86986519
1.45 -198.86980855
1.5 -198.86773614
1.55 -198.86426126
1.6 -198.85989176
1.65 -198.85506461
1.7 -198.85006658
1.8 -198.84041620
1.9 -198.83199492
2.0 -198.82487545
2.1 -198.81878181
2.2 -198.81374645
2.3 -198.80950700
2.4 -198.80635807
2.5 -198.80389036
2.6 -198.80195186
2.7 -198.80041753
2.8 -198.79919657
2.9 -198.79821963
3.0 -198.79743509
3.1 -198.79680414
3.2 -198.79629901
3.3 -198.79589631
3.4 -198.79554840
3.5 -198.79533062
4.0 -198.79473901
4.5 -198.79453822
5.0 -198.79442564
5.5 -198.79434292
6.0 -198.79427879
6.5 -198.79422733
7.0 -198.79418338
7.5 -198.79414528
8.0 -198.79410824
8.5 -198.79408238
9.0 -198.79405624
9.5 -198.79403037
10.0 -198.79401191

42
HF_cc-pvdz/pes_ooCIs0.dat Normal file
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@ -0,0 +1,42 @@
0.5 -99.39437243
0.55 -99.64745701
0.6 -99.81729154
0.65 -99.92710105
0.7 -100.00457312
0.75 -100.05159744
0.8 -100.07964995
0.85 -100.09445639
0.9 -100.09530277
0.95 -100.09928717
1.0 -100.09422371
1.05 -100.08630236
1.1 -100.07656376
1.15 -100.06575902
1.2 -100.05443834
1.25 -100.04300539
1.3 -100.03168101
1.35 -100.02091108
1.4 -100.01062598
1.45 -100.00099209
1.5 -99.99203209
1.6 -99.97622013
1.7 -99.96320910
1.8 -99.95277972
1.9 -99.94461848
2.0 -99.93837909
2.1 -99.93370504
2.2 -99.93025768
2.3 -99.92774341
2.4 -99.92592372
2.5 -99.92461124
2.6 -99.92366675
2.7 -99.92298967
2.8 -99.92250410
2.9 -99.92215752
3.0 -99.92190960
3.5 -99.92139780
4.0 -99.92129290
4.5 -99.92127280
5.0 -99.92126886
5.5 -99.92126915
6.0 -99.92126868

1
HF_cc-pvdz/plot_pes.gnu
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@ -130,6 +130,7 @@ set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCISDT.dat' w l ls 3 notitle, \
'pes_ooCIs0.dat' w l ls 8 notitle, \
'pes_ooCIo1.dat' w l ls 4 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \

18
N2_cc-pvdz/pes_ooCIo1.dat
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@ -18,16 +18,16 @@
1.9 -108.66248718
2.0 -108.62569632
2.1 -108.59294651
2.2 -108.56373617
2.3 -108.53763494
2.4 -108.51427825
2.5 -108.49335576
2.6 -108.47459970
2.7 -108.45777025
2.8 -108.44267798
2.9 -108.42913243
2.2 -108.56785624
2.3 -108.59258062
2.4 -108.51837971
2.5 -108.57769631
2.6 -108.57199592
2.7 -108.56721458
2.8 -108.56297709
2.9 -108.55986115
3.0 -108.55690372
3.1 -108.40605214
3.1 -108.55460750
3.2 -108.55277219
3.3 -108.55108570
3.4 -108.54976453

39
N2_cc-pvdz/pes_ooCIo1_3.dat Normal file
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@ -0,0 +1,39 @@
0.7 -107.71971818
0.75 -108.19048717
0.8 -108.52267176
0.85 -108.75268927
0.9 -108.90715558
0.95 -109.00580171
1.0 -109.06337480
1.05 -109.09095623
1.1 -109.09688498
1.15 -109.08741625
1.2 -109.06722225
1.3 -109.00801766
1.4 -108.92346190
1.5 -108.86089148
1.6 -108.80280383
1.7 -108.75048483
1.8 -108.70388358
1.9 -108.66248718
2.0 -108.62569632
2.1 -108.59294651
2.2 -108.56785624
2.3 -108.59258062
2.4 -108.51837971
2.5 -108.57769631
2.6 -108.57199592
2.7 -108.56721458
2.8 -108.56320957
2.9 -108.55986115
3.0 -108.55690372
3.1 -108.55472294
3.2 -108.55276284
3.3 -108.55108570
3.4 -108.54976453
3.5 -108.54860874
3.6 -108.54763383
3.7 -108.54682137
3.8 -108.54611543
3.9 -108.54552928
4.0 -108.54503588

2
N2_cc-pvdz/pes_ooCIo2.dat
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@ -14,3 +14,5 @@
1.5 -109.05982689
1.6 -109.00578012
1.7 -108.95470159
1.8 -108.91017348
1.9 -108.86886257

39
N2_cc-pvdz/pes_ooCIs0_1.dat Normal file
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@ -0,0 +1,39 @@
0.7 -107.69089402
0.75 -108.16083280
0.8 -108.49261237
0.85 -108.72253954
0.9 -108.87727483
0.95 -108.97658325
1.0 -109.03524205
1.05 -109.06438869
1.1 -109.07264153
1.15 -109.06599699
1.2 -109.04972375
1.3 -108.99250194
1.4 -108.93692086
1.5 -108.88386125
1.6 -108.83798295
1.7 -108.80060303
1.8 -108.77121108
1.9 -108.74855322
2.0 -108.73126476
2.1 -108.71812117
2.2 -108.70813082
2.3 -108.70053283
2.4 -108.69475115
2.5 -108.69035583
2.6 -108.68702415
2.7 -108.68451195
2.8 -108.68262777
2.9 -108.69016707
3.0 -108.68919667
3.1 -108.68848183
3.2 -108.59723985
3.3 -108.59578811
3.4 -108.59549081
3.5 -108.59619954
3.6 -108.59593056
3.7 -108.59569736
3.8 -108.59549848
3.9 -108.59533042
4.0 -108.59519027

6
N2_cc-pvdz/pes_s4.dat
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@ -16,4 +16,8 @@
1.7 -109.01758645
1.8 -108.98575985
1.9 -108.96108452
2.0 -108.94264137
2.0 -108.94264088
2.1 -108.92922308
2.2 -108.91958058
2.3 -108.91280037
2.4 -108.90812698