update

F2_cc-pvdz/pes_ooCIs0.dat

@@ -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

F2_cc-pvdz/pes_ooCIs2.dat

@@ -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

HF_cc-pvdz/pes_ooCIs0.dat

@@ -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

HF_cc-pvdz/plot_pes.gnu

@@ -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, \

N2_cc-pvdz/pes_ooCIo1.dat

@@ -18,16 +18,16 @@
 1.9         -108.66248718
 2.0         -108.62569632
 2.1         -108.59294651
-2.2         -108.56373617
+2.2         -108.56785624
-2.3         -108.53763494
+2.3         -108.59258062
-2.4         -108.51427825
+2.4         -108.51837971
-2.5         -108.49335576
+2.5         -108.57769631
-2.6         -108.47459970
+2.6         -108.57199592
-2.7         -108.45777025
+2.7         -108.56721458
-2.8         -108.44267798
+2.8         -108.56297709
-2.9         -108.42913243
+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

N2_cc-pvdz/pes_ooCIo1_3.dat

@@ -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

N2_cc-pvdz/pes_ooCIo2.dat

@@ -14,3 +14,5 @@
 1.5         -109.05982689
 1.6         -109.00578012
 1.7         -108.95470159
+1.8         -108.91017348
+1.9         -108.86886257

N2_cc-pvdz/pes_ooCIs0_1.dat

@@ -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

N2_cc-pvdz/pes_s4.dat

@@ -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