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This commit is contained in:
kossoski 2022-02-03 18:59:51 +01:00
parent c5c8defaef
commit a3dba4ce66
20 changed files with 324 additions and 124 deletions
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10
Be2_cc-pvtz/pes_s4.dat
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@ -5,4 +5,12 @@
2.4 -29.25395860
2.5 -29.25330167
2.6 -29.25242581
2.7 -29.25153254
2.7 -29.25153246
2.8 -29.25071885
2.9 -29.25002226
3.0 -29.24945134
3.1 -29.24898498
3.2 -29.24862777
3.3 -29.24835078
3.4 -29.24813699
3.5 -29.24797176

12
Be2_cc-pvtz/plot_error.gnu
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@ -20,12 +20,14 @@ ymin=0.0
ymax=0.02
# VIEW 1
set yrange[0.0:0.02]
set format y "%.3f"
#set yrange[0.0:0.02]
#set format y "%.3f"
set yrange[0.0:0.1]
set format y "%.2f"
# VIEW 2
set yrange[1e-4:0.2]
set logscale y
set format y "10^{%T}"
#set yrange[1e-4:0.2]
#set logscale y
#set format y "10^{%T}"
###################################################################################
###################################################################################

9
F2_cc-pvdz/pes_ooCIo2.5.dat
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@ -1,11 +1,14 @@
0.95 -198.66684067
1.0 -198.79407622
1.05 -198.87723091
1.1 -198.94284955
1.05 -198.88569475
1.1 -198.95111686
1.15 -198.99751854
1.2 -199.02945917
1.25 -199.05233009
1.3 -199.06640451
1.35 -199.07462221
1.4 -199.07877608
1.4 -199.07815751
1.45 -199.07773953
1.5 -199.07821879
1.55 -199.07544215
1.6 -199.06868120

1
F2_cc-pvdz/pes_ooCIs0.dat Normal file
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@ -0,0 +1 @@
0.95 -198.68176675

9
F2_cc-pvdz/pes_s4.dat
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@ -10,4 +10,11 @@
1.4 -199.08438267
1.45 -199.08609921
1.5 -199.08571570
1.55 -199.08390486
1.55 -199.08390468
1.6 -199.08117218
1.65 -199.07789035
1.7 -199.07433907
1.8 -199.06723682
1.9 -199.06084170
2.0 -199.05555123
2.1 -199.05143880

5
H2O_cc-pvdz/plot_error.gnu
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@ -17,10 +17,11 @@ xmax=7.0
set xrange[0.6:7.0]
# VIEW 1
set yrange[0.0:0.5]
set yrange[0.0:0.3]
set format y "%.1f"
ymin=0.0
ymax=0.5
ymax=0.3
set ytics 0.1
# VIEW 2
#set yrange[1.0e-4:1.0]
#set logscale y

110
H4_cc-pvdz/pes_ooCIo1.dat
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@ -1,73 +1,73 @@
1.0 -1.86598887
1.1 -2.00102572
1.2 -2.09324489
1.3 -2.15435967
1.35 -2.17627237
1.4 -2.19356212
1.45 -2.22142089
1.5 -2.23165052
1.55 -2.23900295
1.6 -2.24389732
1.65 -2.24668996
1.7 -2.24768886
1.75 -2.24715679
1.8 -2.24532234
1.85 -2.24238196
1.9 -2.23850560
2.0 -2.22851663
2.1 -2.21631897
2.2 -2.20264165
2.3 -2.18803983
2.4 -2.17293517
1.0 -1.86577991
1.1 -2.00102581
1.2 -2.10638817
1.3 -2.15352299
1.35 -2.17533857
1.4 -2.20782561
1.45 -2.22142094
1.5 -2.23165046
1.55 -2.23900291
1.6 -2.24389743
1.65 -2.24668984
1.7 -2.24768872
1.75 -2.24715678
1.8 -2.24532227
1.85 -2.24238204
1.9 -2.23850553
2.0 -2.22851665
2.1 -2.21631906
2.2 -2.20264179
2.3 -2.18803987
2.4 -2.17293515
2.5 -2.15765031
2.6 -2.14243290
2.6 -2.14243291
2.7 -2.12747730
2.8 -2.11606285
2.9 -2.07599295
3.0 -2.06080261
3.0 -2.06369584
3.1 -2.05288550
3.2 -2.04095729
3.3 -2.03333206
3.4 -2.02704561
3.5 -2.02189151
3.6 -2.01766639
3.7 -2.01569009
3.8 -2.01133100
3.9 -2.00896292
4.0 -2.00699954
4.1 -2.00536837
4.2 -2.00401160
4.3 -2.00288166
4.4 -2.00194007
4.5 -2.00115472
4.6 -2.00049924
4.7 -1.99995194
4.8 -1.99949457
4.9 -1.99911220
3.2 -2.04360535
3.3 -2.03578583
3.4 -2.02927190
3.5 -2.02387237
3.6 -2.01939986
3.7 -2.01569086
3.8 -2.01260992
3.9 -2.01004694
4.0 -2.00791269
4.1 -2.00613417
4.2 -2.00465154
4.3 -2.00341520
4.4 -2.00238404
4.5 -2.00115470
4.6 -2.00049928
4.7 -1.99995193
4.8 -1.99949456
4.9 -1.99911221
5.0 -1.99879243
5.1 -1.99852490
5.2 -1.99830103
5.3 -1.99811367
5.4 -1.99795689
5.5 -1.99782565
5.3 -1.99811368
5.4 -1.99802785
5.5 -1.99788511
5.6 -1.99771578
5.7 -1.99762379
5.8 -1.99754674
5.9 -1.99748218
6.0 -1.99742803
6.1 -1.99738258
6.2 -1.99734437
6.3 -1.99731221
6.4 -1.99728510
6.5 -1.99726218
6.6 -1.99724277
5.8 -1.99758218
5.9 -1.99751215
6.0 -1.99745344
6.1 -1.99740419
6.2 -1.99736280
6.3 -1.99732798
6.4 -1.99729863
6.5 -1.99727384
6.6 -1.99725285
6.7 -1.99722629
6.8 -1.99721225
6.9 -1.99720026
6.9 -1.99720025
7.0 -1.99718997
7.5 -1.99715586
8.0 -1.99713780
8.5 -1.99712724
9.0 -1.99712087
9.0 -1.99712170
9.5 -1.99711719
10.0 -1.99711523

73
H4_cc-pvdz/pes_ooCIo1_1.dat Normal file
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@ -0,0 +1,73 @@
1.0 -1.86598887
1.1 -2.00102572
1.2 -2.09324489
1.3 -2.15435967
1.35 -2.17627237
1.4 -2.19356212
1.45 -2.22142089
1.5 -2.23165052
1.55 -2.23900295
1.6 -2.24389732
1.65 -2.24668996
1.7 -2.24768886
1.75 -2.24715679
1.8 -2.24532234
1.85 -2.24238196
1.9 -2.23850560
2.0 -2.22851663
2.1 -2.21631897
2.2 -2.20264165
2.3 -2.18803983
2.4 -2.17293517
2.5 -2.15765031
2.6 -2.14243290
2.7 -2.12747730
2.8 -2.11606285
2.9 -2.07599295
3.0 -2.06080261
3.1 -2.05288550
3.2 -2.04095729
3.3 -2.03333206
3.4 -2.02704561
3.5 -2.02189151
3.6 -2.01766639
3.7 -2.01569009
3.8 -2.01133100
3.9 -2.00896292
4.0 -2.00699954
4.1 -2.00536837
4.2 -2.00401160
4.3 -2.00288166
4.4 -2.00194007
4.5 -2.00115472
4.6 -2.00049924
4.7 -1.99995194
4.8 -1.99949457
4.9 -1.99911220
5.0 -1.99879243
5.1 -1.99852490
5.2 -1.99830103
5.3 -1.99811367
5.4 -1.99795689
5.5 -1.99782565
5.6 -1.99771578
5.7 -1.99762379
5.8 -1.99754674
5.9 -1.99748218
6.0 -1.99742803
6.1 -1.99738258
6.2 -1.99734437
6.3 -1.99731221
6.4 -1.99728510
6.5 -1.99726218
6.6 -1.99724277
6.7 -1.99722629
6.8 -1.99721225
6.9 -1.99720026
7.0 -1.99718997
7.5 -1.99715586
8.0 -1.99713780
8.5 -1.99712724
9.0 -1.99712087
9.5 -1.99711719
10.0 -1.99711523

4
H4_cc-pvdz/plot_error.gnu
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@ -17,11 +17,11 @@ xmax=10.0
#set xrange[0.95:5.0]
set xrange[1.0:10.0]
ymin=1.0e-5
ymin=1.0e-4
ymax=1.0
# VIEW 1
set logscale y
set yrange[1.0e-5:1.0]
set yrange[1.0e-4:1.0]
set format y "10^{%T}"
# VIEW 2

2
H8_cc-pvdz/fit_eq.gnu
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@ -12,7 +12,7 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
xmin=1.55
xmin=1.60
xmax=2.05
#set xrange[1.0:3.0]

30
H8_cc-pvdz/pes_ooCIo1.dat
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@ -33,7 +33,6 @@
3.6 -3.98153577
3.7 -3.90642832
3.8 -3.85221936
3.8 -3.85221936
3.9 -3.83580483
4.0 -3.82072758
4.1 -3.80578873
@ -43,3 +42,32 @@
4.5 -3.69287848
4.6 -3.67864836
4.7 -3.66507479
4.8 -3.65211818
4.9 -3.63976119
5.0 -3.62795952
5.1 -3.61670036
5.2 -3.60594683
5.3 -3.59567909
5.4 -3.58586940
5.5 -3.57650673
5.6 -3.56757173
5.7 -3.55903577
5.8 -3.64180510
5.9 -3.63544468
6.0 -3.62940657
6.1 -3.62358968
6.2 -3.61801341
6.3 -3.61266742
6.4 -3.60701485
6.5 -3.60262985
6.6 -3.59792046
6.7 -3.59335635
6.8 -3.58907190
6.9 -3.58493240
7.0 -3.58095188
7.5 -3.56342822
8.0 -3.54924681
8.5 -3.53772159
9.0 -4.73653177
9.5 -2.67177406
10.0 -2.26327181

39
N2_cc-pvdz/pes_ooCIo1.5.dat Normal file
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@ -0,0 +1,39 @@
0.7 -107.74871642
0.75 -108.22050235
0.8 -108.55380684
0.85 -108.78481466
0.9 -108.94031336
0.95 -109.03999242
1.0 -109.09857698
1.05 -109.12709327
1.1 -109.13390074
1.15 -109.12523348
1.2 -109.10673935
1.3 -109.05277476
1.4 -108.99015203
1.5 -108.92630823
1.6 -108.86607732
1.7 -108.81138716
1.8 -108.76224899
1.9 -108.71823700
2.0 -108.67902367
2.1 -108.64403663
2.2 -108.61291456
2.3 -108.64599804
2.4 -108.56030919
2.5 -108.62828385
2.6 -108.61937509
2.7 -108.61317745
2.8 -108.60803463
2.9 -108.60376402
3.0 -108.59986051
3.1 -108.59663400
3.2 -108.59394754
3.3 -108.59291357
3.4 -108.59079625
3.5 -108.58776733
3.6 -108.58736301
3.7 -108.58493094
3.8 -108.58351832
3.9 -108.58387209
4.0 -108.58209920

12
N2_cc-pvdz/pes_ooCIo1.dat
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@ -26,14 +26,14 @@
2.7 -108.45777025
2.8 -108.44267798
2.9 -108.42913243
3.0 -108.41697182
3.0 -108.55690372
3.1 -108.40605214
3.2 -108.39624544
3.2 -108.55277219
3.3 -108.55108570
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3.6 -108.54763383
3.7 -108.36423245
3.8 -108.35520954
3.7 -108.54682137
3.8 -108.54611543
3.9 -108.54552928
4.0 -108.34646795
4.0 -108.54503588

55
N2_cc-pvdz/pes_ooCIo2.dat
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@ -1,39 +1,16 @@
0.7 -107.833650557630
0.75 -108.308940579821
0.8 -108.645836444829
0.85 -108.880377526752
0.9 -109.039362317950
0.95 -109.142556819466
1.0 -109.204710154313
1.05 -109.237093695871
1.1 -109.248024761558
1.15 -109.243739634559
1.2 -109.228856441992
1.3 -109.179997152058
1.4 -109.120608866967
1.5 -109.059665003878
1.6 -109.002660569292
1.7 -108.951479410122
1.8 -108.906915710145
1.9 -108.868851266352
2.0 -108.836683121707
2.1 -108.809621597570
2.2 -108.786822262192
2.3 -108.767535706145
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2.5 -108.736847230427
2.6 -108.724582741012
2.7 -108.713941344964
2.8 -108.704683580526
2.9 -108.696616179810
3.0 -108.689576448378
3.1 -108.686700589199
3.2 -108.678035587092
3.3 -108.673319835726
3.4 -108.669184417365
3.5 -108.665554889771
3.6 -108.662366793924
3.7 -108.659564434455
3.8 -108.657100189333
3.9 -108.654931753971
4.0 -108.653022189088
0.7 -107.83482773
0.75 -108.31005446
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0.85 -108.88141034
0.9 -109.04051443
0.95 -109.14388877
1.0 -109.20631036
1.05 -109.23895880
1.1 -109.25000278
1.15 -109.24579210
1.2 -109.23099766
1.3 -109.18267401
1.4 -109.12332649
1.5 -109.05982689
1.6 -109.00578012
1.7 -108.95470159

39
N2_cc-pvdz/pes_ooCIo2_1.dat Normal file
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@ -0,0 +1,39 @@
0.7 -107.833650557630
0.75 -108.308940579821
0.8 -108.645836444829
0.85 -108.880377526752
0.9 -109.039362317950
0.95 -109.142556819466
1.0 -109.204710154313
1.05 -109.237093695871
1.1 -109.248024761558
1.15 -109.243739634559
1.2 -109.228856441992
1.3 -109.179997152058
1.4 -109.120608866967
1.5 -109.059665003878
1.6 -109.002660569292
1.7 -108.951479410122
1.8 -108.906915710145
1.9 -108.868851266352
2.0 -108.836683121707
2.1 -108.809621597570
2.2 -108.786822262192
2.3 -108.767535706145
2.4 -108.751035226494
2.5 -108.736847230427
2.6 -108.724582741012
2.7 -108.713941344964
2.8 -108.704683580526
2.9 -108.696616179810
3.0 -108.689576448378
3.1 -108.686700589199
3.2 -108.678035587092
3.3 -108.673319835726
3.4 -108.669184417365
3.5 -108.665554889771
3.6 -108.662366793924
3.7 -108.659564434455
3.8 -108.657100189333
3.9 -108.654931753971
4.0 -108.653022189088

2
N2_cc-pvdz/pes_ooCIs0.dat
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@ -1,5 +1,5 @@
0.7 -107.69089402
0.75 -108.14742102
0.75 -108.16083280
0.8 -108.49261237
0.85 -108.72253954
0.9 -108.87727483

10
N2_cc-pvdz/pes_s4.dat
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@ -8,4 +8,12 @@
1.05 -109.25148058
1.1 -109.26441729
1.15 -109.26232360
1.2 -109.24988240
1.2 -109.24988238
1.3 -109.20715877
1.4 -109.15503389
1.5 -109.10344248
1.6 -109.05696722
1.7 -109.01758645
1.8 -108.98575985
1.9 -108.96108452
2.0 -108.94264137

4
N2_cc-pvdz/plot_pes.gnu
View File

@ -115,8 +115,8 @@ fit [2.9:3.1] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
set label 2 'ooCISD' at 3.0,-108.53 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
#set label 11 'ooCIo1' at 3.5,-108.325 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
set label 12 'ooCIo2' at 3.5,-108.644 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
#set label 12 'ooCIo2' at 3.5,-108.644 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 3.7,-108.980 rotate by r(a) center tc ls 2 #font 'Verdana,20'

15
ethylene_cc-pvdz/pes_s2.dat
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@ -12,4 +12,17 @@
2.52053 -78.11987080
2.6 -78.11836704
2.7 -78.11199606
2.8 -78.10195783
2.8 -78.10195782
2.9 -78.08937096
3.0 -78.07512414
3.1 -78.05987483
3.2 -78.04414313
3.3 -78.02831407
3.4 -78.01270731
3.5 -77.99760762
3.6 -77.98317690
3.7 -77.96954393
3.8 -77.95669727
3.9 -77.94459756
4.0 -77.93321308
4.2 -77.91253107

7
ethylene_cc-pvdz/plot_error.gnu
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@ -17,10 +17,11 @@ xmax=16.0
set xrange[1.50:16.0]
ymin=0.0
ymax=0.3
ymax=0.4
# VIEW 1
set yrange[0.0:0.8]
set format y "%.1f"
set yrange[0.0:0.4]
#set format y "%.1f"
set ytics 0.1
###################################################################################
###################################################################################