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This commit is contained in:
kossoski 2022-02-14 23:00:29 +01:00
parent 9994a0f083
commit ec4c98032f
41 changed files with 1099 additions and 393 deletions
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49
Be2_cc-pvtz/pes_ooCIo1.5.dat Normal file
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@ -0,0 +1,49 @@
2.0 -29.22069611
2.1 -29.22685055
2.2 -29.23053989
2.3 -29.23255511
2.4 -29.23352908
2.5 -29.23391088
2.6 -29.23407943
2.7 -29.23427972
2.8 -29.23449140
2.9 -29.23477183
3.0 -29.23508362
3.1 -29.23540051
3.2 -29.23545422
3.3 -29.23586302
3.4 -29.23620982
3.5 -29.23649859
3.6 -29.23672874
3.7 -29.23701097
3.8 -29.23726123
3.9 -29.23744465
4.0 -29.23763100
4.1 -29.23774722
4.2 -29.23785702
4.3 -29.23796168
4.4 -29.23805074
4.5 -29.23812334
4.6 -29.23818168
4.7 -29.23822749
4.8 -29.23826216
4.9 -29.23828769
5.0 -29.23830516
5.1 -29.23831676
5.2 -29.23832320
5.3 -29.23832601
5.4 -29.23832553
5.5 -29.23832261
5.6 -29.23831790
5.7 -29.23831036
5.8 -29.23830349
5.9 -29.23829593
6.0 -29.23828811
6.5 -29.23824746
7.0 -29.23821718
7.5 -29.23819809
8.0 -29.23818815
8.5 -29.23818305
9.0 -29.23818020
9.5 -29.23817817
10.0 -29.23817784

20
Be2_cc-pvtz/pes_ooCIo1.dat
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@ -1,4 +1,13 @@
2.9 -29.22304961 2.0 -29.19660676
2.1 -29.20155001
2.2 -29.20389517
2.3 -29.20815800
2.4 -29.21142216
2.5 -29.21413546
2.6 -29.21616937
2.7 -29.21875252
2.8 -29.22100230
2.9 -29.22297028
3.0 -29.22468989 3.0 -29.22468989
3.1 -29.22618679 3.1 -29.22618679
3.2 -29.22748367 3.2 -29.22748367
@ -25,7 +34,16 @@
5.3 -29.23438561 5.3 -29.23438561
5.4 -29.23439686 5.4 -29.23439686
5.5 -29.23440400 5.5 -29.23440400
5.6 -29.23440789
5.7 -29.23440923 5.7 -29.23440923
5.8 -29.23440866 5.8 -29.23440866
5.9 -29.23440664 5.9 -29.23440664
6.0 -29.23440356 6.0 -29.23440356
6.5 -29.23438159
7.0 -29.23436152
7.5 -29.23434894
8.0 -29.23434267
8.5 -29.23434006
9.0 -29.23433913
9.5 -29.23433884
10.0 -29.23433875

49
Be2_cc-pvtz/pes_ooCIs0.dat Normal file
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@ -0,0 +1,49 @@
2.0 -29.20350855
2.1 -29.20709798
2.2 -29.20847558
2.3 -29.21285425
2.4 -29.21631942
2.5 -29.21939817
2.6 -29.22239200
2.7 -29.22519101
2.8 -29.22764414
2.9 -29.22979951
3.0 -29.23168945
3.1 -29.23333808
3.2 -29.23476768
3.3 -29.23600118
3.4 -29.23705834
3.5 -29.23796200
3.6 -29.23872946
3.7 -29.23937851
3.8 -29.23992516
3.9 -29.24038410
4.0 -29.24076740
4.1 -29.24108674
4.2 -29.24135106
4.3 -29.24156879
4.4 -29.24174711
4.5 -29.24189182
4.6 -29.24200861
4.7 -29.24210155
4.8 -29.24217526
4.9 -29.24223160
5.0 -29.24227558
5.1 -29.24230950
5.2 -29.24233128
5.3 -29.24234858
5.4 -29.24235956
5.5 -29.24236640
5.6 -29.24237212
5.7 -29.24237156
5.8 -29.24237020
5.9 -29.24236729
6.0 -29.24236354
6.5 -29.24233656
7.0 -29.24231235
7.5 -29.24229731
8.0 -29.24228983
8.5 -29.24228673
9.0 -29.24228562
9.5 -29.24228520
10.0 -29.24228486

1
Be2_cc-pvtz/plot_error.gnu
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@ -79,6 +79,7 @@ set format y ""
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

1
Be2_cc-pvtz/plot_pes.gnu
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@ -118,6 +118,7 @@ set label 20 'FCI' at 9.0,-29.24810 rotate by r(a) center tc ls 2 #font 'Verdana
plot 'pes_rhf.dat' w l ls 1 notitle, \ plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCISD.dat' w l ls 3 notitle, \ 'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCISDT.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.dat' w l ls 4 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \ 'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \ 'pes_ooCIo2.dat' w l ls 4 notitle, \

9
F2_cc-pvdz/pes_ooCISDT.dat Normal file
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@ -0,0 +1,9 @@
1.25 -199.05346331
1.3 -199.06885290
1.35 -199.07679086
1.4 -199.07998511
1.45 -199.08123893
1.5 -199.07904928
1.55 -199.07599922
1.6 -199.07064246
1.65 -199.06529952

14
F2_cc-pvdz/pes_ooCIo2.5.dat
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@ -1,15 +1,15 @@
0.95 -198.66684067 0.95 -198.66684067
1.0 -198.79407622 1.0 -198.79407622
1.05 -198.88569475 1.05 -198.88565311
1.1 -198.95111686 1.1 -198.95111686
1.15 -198.99831425 1.15 -198.99828236
1.2 -199.02945917 1.2 -199.02945917
1.25 -199.05242023 1.25 -199.05237831
1.3 -199.06640451 1.3 -199.06640451
1.35 -199.07462221 1.35 -199.07462221
1.4 -199.07876292 1.4 -199.07867766
1.45 -199.07921424 1.45 -199.07909803
1.5 -199.07865537 1.5 -199.07865537
1.55 -199.07569046 1.55 -199.07552940
1.6 -199.07250144 1.6 -199.07250144
1.65 -199.06832994 1.65 -199.06811699

2
H2O_cc-pvdz/pes_s4.dat
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@ -45,4 +45,4 @@
6.5 -75.82784791 6.5 -75.82784791
7.0 -75.82784756 7.0 -75.82784756
7.5 -75.82289841 7.5 -75.82289841
8.0 -75.82289358 8.0 -75.82301914

1
H2O_cc-pvdz/plot_error.gnu
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@ -80,6 +80,7 @@ set format y ""
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

2
H4_cc-pvdz/force.gnu
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@ -19,7 +19,7 @@ set xtics 10**2
set mxtics 1 set mxtics 1
# VIEW 1: # VIEW 1:
set yrange[0.60:0.68] set yrange[0.58:0.68]
set format y "%.2f" set format y "%.2f"
set ytics 0.02 set ytics 0.02
################################################################################### ###################################################################################

38
H4_cc-pvdz/pes_CIo3.5.dat
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@ -1,15 +1,15 @@
1.0 -1.89416406 1.0 -1.89416406
1.1 -2.03006335 1.1 -2.03006332
1.2 -2.12225092 1.2 -2.12225090
1.3 -2.18372568 1.3 -2.18372568
1.35 -2.20580385 1.35 -2.20580385
1.4 -2.22325188 1.4 -2.22325188
1.45 -2.23675484 1.45 -2.23675483
1.5 -2.24689119 1.5 -2.24689119
1.55 -2.25415055 1.55 -2.25415055
1.6 -2.25895296 1.6 -2.25895296
1.65 -2.26165601 1.65 -2.26165601
1.7 -2.26256903 1.7 -2.26256902
1.75 -2.26195628 1.75 -2.26195628
1.8 -2.26004722 1.8 -2.26004722
1.85 -2.25704006 1.85 -2.25704006
@ -33,7 +33,7 @@
3.6 -2.04775524 3.6 -2.04775524
3.7 -2.04121517 3.7 -2.04121517
3.8 -2.03540184 3.8 -2.03540184
3.9 -2.03026137 3.9 -2.03026136
4.0 -2.02573774 4.0 -2.02573774
4.1 -2.02177422 4.1 -2.02177422
4.2 -2.01831523 4.2 -2.01831523
@ -46,28 +46,28 @@
4.9 -2.00416498 4.9 -2.00416498
5.0 -2.00311285 5.0 -2.00311285
5.1 -2.00221416 5.1 -2.00221416
5.2 -2.00144766 5.2 -2.00144765
5.3 -2.00079469 5.3 -2.00079468
5.4 -2.00023911 5.4 -2.00023911
5.5 -1.99976688 5.5 -1.99976688
5.6 -1.99936588 5.6 -1.99936588
5.7 -1.99902562 5.7 -1.99902562
5.8 -1.99873710 5.8 -1.99873710
5.9 -1.99849257 5.9 -1.99849257
6.0 -1.99828541 6.0 -1.99828540
6.1 -1.99810994 6.1 -1.99810994
6.2 -1.99796134 6.2 -1.99796134
6.3 -1.99783550 6.3 -1.99783549
6.4 -1.99772890 6.4 -1.99772890
6.5 -1.99763859 6.5 -1.99763859
6.6 -1.99731896 6.6 -1.99756205
6.7 -1.99749714 6.7 -1.99749714
6.8 -1.99744911 6.8 -1.99744206
6.9 -1.99740171 6.9 -1.99739529
7.0 -1.99738197 7.0 -1.99735552
7.5 -1.99723291 7.5 -1.99722213
8.0 -1.99716714 8.0 -1.99716834
8.5 -1.99714107 8.5 -1.99714166
9.0 -1.99712745 9.0 -1.99712801
9.5 -1.99711897 9.5 -1.99711922
10.0 -1.99711649 10.0 -1.99711666

86
H4_cc-pvdz/pes_ooCISD.dat
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@ -16,55 +16,55 @@
1.9 -2.25043461 1.9 -2.25043461
2.0 -2.24007988 2.0 -2.24007988
2.1 -2.22752585 2.1 -2.22752585
2.2 -2.21350555 2.2 -2.21350558
2.3 -2.19857819 2.3 -2.19857826
2.4 -2.18316982 2.4 -2.18316990
2.5 -2.16760734 2.5 -2.16760740
2.6 -2.15214145 2.6 -2.15214152
2.7 -2.13696508 2.7 -2.13696512
2.8 -2.12222756 2.8 -2.12222756
2.9 -2.10804489 2.9 -2.10952788
3.0 -2.09451265 3.0 -2.09770950
3.1 -2.08171913 3.1 -2.08672749
3.2 -2.06976415 3.2 -2.07660404
3.3 -2.05875452 3.3 -2.06734076
3.4 -2.04878381 3.4 -2.05892228
3.5 -2.03992220 3.5 -2.05132014
3.6 -2.03220694 3.6 -2.04449533
3.7 -2.02563248 3.7 -2.03840194
3.8 -2.02014442 3.8 -2.03298928
3.9 -2.01564432 3.9 -2.02820372
4.0 -1.99679464 4.0 -2.02399105
4.1 -1.99479354 4.1 -2.02029746
4.2 -1.99408017 4.2 -2.01707085
4.3 -1.99394166 4.3 -2.01426145
4.4 -1.99405614 4.4 -2.01182272
4.5 -1.99428000 4.5 -2.00971156
4.6 -1.99454574 4.6 -2.00788841
4.7 -1.99481977 4.7 -2.00631753
4.8 -1.99508528 4.8 -2.00496678
4.9 -2.00380750 4.9 -2.00380750
5.0 -2.00281426 5.0 -2.00281426
5.1 -2.00196463 5.1 -2.00196463
5.2 -2.00123894 5.2 -2.00123894
5.3 -2.00061994 5.3 -2.00061994
5.4 -1.99624273 5.4 -2.00009261
5.5 -1.99636669 5.5 -1.99964389
5.6 -1.99647518 5.6 -1.99926244
5.7 -1.99656940 5.7 -1.99893846
5.8 -1.99665136 5.8 -1.99866350
5.9 -1.99672209 5.9 -1.99843029
6.0 -1.99678306 6.0 -1.99823256
6.1 -1.99683549 6.1 -1.99806498
6.2 -1.99688037 6.2 -1.99792301
6.3 -1.99691880 6.3 -1.99780270
6.4 -1.99695172 6.4 -1.99770077
6.5 -1.99697971 6.5 -1.99761432
6.6 -1.99700359 6.6 -1.99754090
6.7 -1.99702375 6.7 -1.99747901
6.8 -1.99704081 6.8 -1.99742628
6.9 -1.99705515 6.9 -1.99738134
7.0 -1.99706724 7.0 -1.99734331
7.5 -1.99710293 7.5 -1.99710293
8.0 -1.99711529 8.0 -1.99711529
8.5 -1.99711793 8.5 -1.99711793

73
H4_cc-pvdz/pes_ooCISDT.dat Normal file
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@ -0,0 +1,73 @@
1.0 -1.89416406
1.1 -2.03006332
1.2 -2.12225090
1.3 -2.18372568
1.35 -2.20580385
1.4 -2.22325188
1.45 -2.23675483
1.5 -2.24689119
1.55 -2.25415055
1.6 -2.25895296
1.65 -2.26165601
1.7 -2.26256902
1.75 -2.26195628
1.8 -2.26004722
1.85 -2.25704006
1.9 -2.25310597
2.0 -2.24303439
2.1 -2.23080806
2.2 -2.21716895
2.3 -2.20268609
2.4 -2.18779608
2.5 -2.17283680
2.6 -2.15806971
2.7 -2.14369739
2.8 -2.12987642
2.9 -2.11672522
3.0 -2.10433183
3.1 -2.09275639
3.2 -2.08203592
3.3 -2.07218609
3.4 -2.06320395
3.5 -2.05507098
3.6 -2.04775524
3.7 -2.04121517
3.8 -2.03540184
3.9 -2.03026136
4.0 -2.02573774
4.1 -2.02177422
4.2 -2.01831523
4.3 -2.01530714
4.4 -2.01269952
4.5 -2.01044552
4.6 -2.00850205
4.7 -2.00683018
4.8 -2.00539489
4.9 -2.00416498
5.0 -2.00311285
5.1 -2.00221416
5.2 -2.00144765
5.3 -2.00079468
5.4 -2.00023911
5.5 -1.99976688
5.6 -1.99936588
5.7 -1.99902562
5.8 -1.99873710
5.9 -1.99849257
6.0 -1.99828540
6.1 -1.99810994
6.2 -1.99796134
6.3 -1.99783549
6.4 -1.99772890
6.5 -1.99763859
6.6 -1.99756205
6.7 -1.99749714
6.8 -1.99744206
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7.0 -1.99735552
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8.0 -1.99716834
8.5 -1.99714166
9.0 -1.99712801
9.5 -1.99711922
10.0 -1.99711666

94
H4_cc-pvdz/pes_ooCIo1.5.dat
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@ -24,50 +24,50 @@
2.7 -2.13352592 2.7 -2.13352592
2.8 -2.11874255 2.8 -2.11874255
2.9 -2.10444980 2.9 -2.10444980
3.0 -2.09073202 3.0 -2.09350346
3.1 -2.07765246 3.1 -2.08282473
3.2 -2.06522945 3.2 -2.07297773
3.3 -2.05349116 3.3 -2.06396470
3.4 -2.05580758 3.4 -2.05556239
3.5 -2.02461105 3.5 -2.04823614
3.6 -2.01851521 3.6 -2.04167319
3.7 -2.01478096 3.7 -2.03583160
3.8 -2.01174655 3.8 -2.03065945
3.9 -2.00925964 3.9 -2.02609869
4.0 -2.00721487 4.0 -2.02210044
4.1 -2.00552445 4.1 -2.01860140
4.2 -2.00412745 4.2 -2.01556397
4.3 -2.00296740 4.3 -2.01292964
4.4 -2.00200376 4.4 -2.01064892
4.5 -2.00119518 4.5 -2.00868152
4.6 -2.00053481 4.6 -2.00698748
4.7 -1.99997880 4.7 -2.00553364
4.8 -1.99951498 4.8 -2.00428595
4.9 -1.99911555 4.9 -2.00321828
5.0 -1.99879495 5.0 -2.00230587
5.1 -1.99852627 5.1 -2.00152664
5.2 -1.99830229 5.2 -2.00086284
5.3 -1.99811465 5.3 -2.00029756
5.4 -1.99795756 5.4 -1.99981673
5.5 -1.99782613 5.5 -1.99940839
5.6 -1.99771615 5.6 -1.99906142
5.7 -1.99762408 5.7 -1.99876714
5.8 -1.99754696 5.8 -1.99851763
5.9 -1.99748235 5.9 -1.99830628
6.0 -1.99742816 6.0 -1.99812725
6.1 -1.99738268 6.1 -1.99797553
6.2 -1.99734445 6.2 -1.99784717
6.3 -1.99731228 6.3 -1.99773837
6.4 -1.99728514 6.4 -1.99764626
6.5 -1.99726222 6.5 -1.99756823
6.6 -1.99724280 6.6 -1.99750207
6.7 -1.99722631 6.7 -1.99744595
6.8 -1.99721227 6.8 -1.99739833
6.9 -1.99720027 6.9 -1.99735789
7.0 -1.99718998 7.0 -1.99732350
7.5 -1.99715586 7.5 -1.99721410
8.0 -1.99713780 8.0 -1.99716322
8.5 -1.99712724 8.5 -1.99713834
9.0 -1.99712087 9.0 -1.99712575
9.5 -1.99711719 9.5 -1.99711938
10.0 -1.99711523 10.0 -1.99711626

60
H4_cc-pvdz/pes_ooCIo1.dat
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@ -1,4 +1,4 @@
1.0 -1.86577991 1.0 -1.87785231
1.1 -2.01406087 1.1 -2.01406087
1.2 -2.10646141 1.2 -2.10646141
1.3 -2.16811732 1.3 -2.16811732
@ -42,32 +42,32 @@
4.5 -2.00867273 4.5 -2.00867273
4.6 -2.00698127 4.6 -2.00698127
4.7 -2.00552819 4.7 -2.00552819
4.8 -1.99949456 4.8 -2.00428213
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19
H4_cc-pvdz/pes_ooCIo2.5.dat Normal file
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@ -0,0 +1,19 @@
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2.0 -2.24276518
2.1 -2.23078256
2.2 -2.21711033

73
H4_cc-pvdz/pes_ooCIo3.5.dat Normal file
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@ -0,0 +1,73 @@
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10.0 -1.99711666

73
H4_cc-pvdz/pes_ooCIo3.dat Normal file
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@ -0,0 +1,73 @@
1.0 -1.89416406
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1.2 -2.12225090
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8.5 -1.99714166
9.0 -1.99712801
9.5 -1.99711922
10.0 -1.99711666

73
H4_cc-pvdz/pes_ooCIo4.dat Normal file
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@ -0,0 +1,73 @@
1.0 -1.89416406
1.1 -2.03006332
1.2 -2.12225090
1.3 -2.18372568
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2.6 -2.15806971
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2.8 -2.12987642
2.9 -2.11672522
3.0 -2.10433183
3.1 -2.09275639
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3.3 -2.07218609
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3.6 -2.04775524
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5.3 -2.00079468
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8.0 -1.99716834
8.5 -1.99714166
9.0 -1.99712801
9.5 -1.99711922
10.0 -1.99711666

62
H4_cc-pvdz/pes_ooCIs2.dat
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@ -1,31 +1,33 @@
1.0 -1.89064734 1.0 -1.89064734
1.1 -2.02681496 1.1 -2.02681366
1.2 -2.11924026 1.2 -2.11923687
1.3 -2.18045094 1.3 -2.18092539
1.35 -2.20261416 1.35 -2.20310546
1.4 -2.22064919 1.4 -2.22064340
1.45 -2.23465271 1.45 -2.23422113
1.5 -2.24446101 1.5 -2.24445944
1.55 -2.25180677 1.55 -2.25180299
1.6 -2.25669084 1.6 -2.25668614
1.65 -2.25947245 1.65 -2.25946871
1.7 -2.26046149 1.7 -2.26045807
1.75 -2.25992296 1.75 -2.25991904
1.8 -2.25808704 1.8 -2.25808095
1.85 -2.25451011 1.85 -2.25514364
1.9 -2.25128452 1.9 -2.25127737
2.0 -2.24134024 2.0 -2.24133435
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2.2 -2.21570033 2.2 -2.21569787
2.3 -2.20131804 2.3 -2.20131582
2.4 -2.18652184 2.4 -2.18651999
2.5 -2.17098157 2.5 -2.17164887
2.6 -2.15633087 2.6 -2.15696420
2.7 -2.14207838 2.7 -2.14225469
2.8 -2.12892154 2.8 -2.12852354
2.9 -2.11583814 2.9 -2.11546716
3.0 -2.10305189 3.0 -2.10318679
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3.3 -2.07153262 3.3 -2.07137712
3.4 -2.03755357 3.4 -2.06249520
3.5 -2.05445261
3.6 -2.04721734

31
H4_cc-pvdz/pes_ooCIs2_1.dat Normal file
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@ -0,0 +1,31 @@
1.0 -1.89064734
1.1 -2.02681496
1.2 -2.11924026
1.3 -2.18045094
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3.2 -2.08132887
3.3 -2.07153262
3.4 -2.03755357

73
H4_cc-pvdz/pes_s4.dat Normal file
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@ -0,0 +1,73 @@
1.0 -1.89416406
1.1 -2.03006332
1.2 -2.12225090
1.3 -2.18372568
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2.9 -2.11672522
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4.1 -2.02177422
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4.3 -2.01530714
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4.6 -2.00850205
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5.2 -2.00144765
5.3 -2.00079468
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8.5 -1.99714166
9.0 -1.99712801
9.5 -1.99711922
10.0 -1.99711666

1
H4_cc-pvdz/plot_error.gnu
View File

@ -81,6 +81,7 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
################################################################################### ###################################################################################

36
H8_cc-pvdz/pes_CISDTQ.dat
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@ -46,28 +46,28 @@
4.9 -3.93665318 4.9 -3.93665318
5.0 -3.93594390 5.0 -3.93594390
5.1 -3.93578183 5.1 -3.93578183
5.2 -3.90289429 5.2 -3.93653352
5.3 -3.93837535 5.3 -3.93724673
5.4 -3.93790329 5.4 -3.93790329
5.5 -3.87997693 #5.5 -3.87997693
5.6 -3.97676976 #5.6 -3.97676976
5.7 -3.89997467 #5.7 -3.89997467
5.8 -3.94015306 #5.8 -3.94015306
5.9 -3.94038278 #5.9 -3.94038278
6.0 -3.96266527 6.0 -3.94106391
6.1 -3.93960957 #6.1 -3.93960957
6.2 -3.93673111 #6.2 -3.93673111
6.3 -3.86513806 #6.3 -3.86513806
6.4 -4.03895963 #6.4 -4.03895963
6.5 -3.93781661 #6.5 -3.93781661
6.6 -3.94353415 6.6 -3.94353415
6.7 -3.88251916 #6.7 -3.88251916
6.8 -3.94486071 #6.8 -3.94486071
6.9 -3.94131095 #6.9 -3.94131095
7.0 -3.94076026 #7.0 -3.94076026
7.5 -3.94652098 7.5 -3.94652098
8.0 -3.94774171 8.0 -3.94774171
8.5 -3.94767783 #8.5 -3.94767783
9.0 -3.94873438 9.0 -3.94873438
9.5 -3.94935359 9.5 -3.94935359
10.0 -3.94969371 10.0 -3.94969371

46
H8_cc-pvdz/pes_ooCISD.dat Normal file
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@ -0,0 +1,46 @@
1.0 -3.44113112
1.1 -3.80239150
1.2 -4.05154476
1.3 -4.22199178
1.4 -4.33612654
1.5 -4.40952805
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1.75 -4.47918242
1.8 -4.48018362
1.85 -4.47823905
1.9 -4.47377777
1.95 -4.46717197
2.0 -4.45874233
2.05 -4.44876877
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2.15 -4.42512402
2.2 -4.41184665
2.25 -4.39782001
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2.4 -4.35255204
2.5 -4.32075353
2.6 -4.28840129
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2.9 -4.19220333
3.0 -4.16135369
3.1 -4.13140881
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3.4 -4.04785322
3.5 -4.02221799
3.6 -3.99769470
3.7 -3.97426297
3.8 -3.95189297
3.9 -3.93054788
4.0 -3.91018839
4.1 -3.89077335
4.2 -3.87226171
4.3 -3.85461230
4.4 -3.83778609
4.5 -3.82174560
4.6 -3.80645426
4.7 -3.79187796
4.8 -3.77798402
4.9 -3.76474094

80
H8_cc-pvdz/pes_ooCIo1.dat
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@ -1,11 +1,11 @@
1.0 -3.37929168 1.0 -3.37929168
1.1 -3.74202673 1.1 -3.74202673
1.2 -3.99219347 1.2 -3.99219622
1.3 -4.16348629 1.3 -4.16348629
1.4 -4.27842406 1.4 -4.27842734
1.5 -4.35267741 1.5 -4.35267741
1.6 -4.39745503 1.6 -4.39745503
1.7 -4.41983614 1.7 -4.41983857
1.75 -4.42483876 1.75 -4.42483876
1.8 -4.42674620 1.8 -4.42674620
1.85 -4.42543368 1.85 -4.42543368
@ -34,40 +34,40 @@
3.7 -3.95973517 3.7 -3.95973517
3.8 -3.93886696 3.8 -3.93886696
3.9 -3.91889778 3.9 -3.91889778
4.0 -3.84192657 4.0 -3.89979260
4.1 -3.82337756 4.1 -3.88151965
4.2 -3.80614642 4.2 -3.86404415
4.3 -3.79000195 4.3 -3.84732831
4.4 -3.77479815 4.4 -3.83134655
4.5 -3.76043901 4.5 -3.81606496
4.6 -3.74685174 4.6 -3.80145359
4.7 -3.73397771 4.7 -3.78748556
4.8 -3.72176847 4.8 -3.77413268
4.9 -3.71018162 4.9 -3.76137013
5.0 -3.69917971 5.0 -3.74917374
5.1 -3.68872931 5.1 -3.73751980
5.2 -3.67879991 5.2 -3.72638601
5.3 -3.66936313 5.3 -3.71575017
5.4 -3.66039339 5.4 -3.70559152
5.5 -3.65186608 5.5 -3.69588995
5.6 -3.64375808 5.6 -3.68662597
5.7 -3.63604857 5.7 -3.67778067
5.8 -3.62871700 5.8 -3.66933624
5.9 -3.62174416 5.9 -3.66127534
6.0 -3.61511226 6.0 -3.65358171
6.1 -3.60880392 6.1 -3.64623941
6.2 -3.60280341 6.2 -3.63923305
6.3 -3.59709486 6.3 -3.63254781
6.4 -3.59166404 6.4 -3.62616999
6.5 -3.58649752 6.5 -3.62008593
6.6 -3.58158123 6.6 -3.61428259
6.7 -3.57690317 6.7 -3.60874753
6.8 -3.57245111 6.8 -3.60346834
6.9 -3.56821397 6.9 -3.59843394
7.0 -3.56418076 7.0 -3.59363287
7.5 -3.54672570 7.5 -3.57276409
8.0 -3.53299951 8.0 -3.55627008
8.5 -3.52211179 8.5 -3.54316054
9.0 -3.51337281 9.0 -3.53264092
9.5 -3.52047412 9.5 -3.52408900
10.0 -6.52157704 10.0 -3.51702594

54
H8_cc-pvdz/pes_ooCIs0.dat Normal file
View File

@ -0,0 +1,54 @@
2.3 -4.34866515
2.4 -4.32243020
2.5 -4.29552277
2.6 -4.26860451
2.7 -4.24219372
2.8 -4.13236621
2.9 -4.11498883
3.0 -4.09893335
3.1 -4.08424557
3.2 -3.98851523
3.3 -3.98672784
3.4 -3.92483963
3.5 -3.93071489
3.6 -3.93691760
3.7 -3.94291467
3.8 -3.94852453
3.9 -3.95368281
4.0 -3.95837581
4.1 -3.96261362
4.2 -3.96641888
4.3 -3.96982056
4.4 -3.97284938
4.5 -3.97553718
4.6 -3.97791502
4.7 -3.98001312
4.8 -3.98185971
4.9 -3.98348150
5.0 -3.98490323
5.1 -3.98614736
5.2 -3.98723443
5.3 -3.98818294
5.4 -3.98900950
5.5 -3.98972894
5.6 -3.99035429
5.7 -3.99089764
5.8 -3.99136882
5.9 -3.99177700
6.0 -3.99213022
6.1 -3.99243568
6.2 -3.99269915
6.3 -3.99292640
6.4 -3.99312217
6.5 -3.99329038
6.6 -3.99343484
6.7 -3.99355867
6.8 -3.99366461
6.9 -3.99375509
7.0 -3.99383222
7.5 -3.99407450
8.0 -3.99417600
8.5 -3.99421427
9.0 -3.99422631
9.5 -3.99422880
10.0 -3.99422869

3
H8_cc-pvdz/plot_pes.gnu
View File

@ -103,7 +103,8 @@ unset ylabel
set format y "" set format y ""
plot 'pes_rhf.dat' w l ls 1 notitle, \ plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCIe2.dat' w l ls 3 notitle, \ 'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCIs0.dat' w l ls 8 notitle, \
'pes_ooCIo1.dat' w l ls 4 notitle, \ 'pes_ooCIo1.dat' w l ls 4 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \ 'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \ 'pes_ooCIo2.dat' w l ls 4 notitle, \

48
HF_cc-pvdz/pes_ooCIo2.5.dat
View File

@ -1,27 +1,27 @@
0.5 -99.51017843 0.5 -99.51049423
0.55 -99.76465388 0.55 -99.76498513
0.6 -99.93576075 0.6 -99.93609557
0.65 -100.05001799 0.65 -100.05034532
0.7 -100.12503738 0.7 -100.12538910
0.75 -100.17277121 0.75 -100.17315646
0.8 -100.20141478 0.8 -100.20183456
0.85 -100.21665469 0.85 -100.21712582
0.9 -100.22251507 0.9 -100.22305235
0.95 -100.22186088 0.95 -100.22246621
1.0 -100.21671991 1.0 -100.21740068
1.05 -100.20854497 1.05 -100.20931284
1.1 -100.19838000 1.1 -100.19924285
1.15 -100.18698026 1.15 -100.18794345
1.2 -100.17489818 1.2 -100.17597871
1.25 -100.16254053 1.25 -100.16376528
1.3 -100.15020732 1.3 -100.15157460
1.35 -100.13811626 1.35 -100.13964258
1.4 -100.12806988 1.4 -100.12812586
1.45 -100.11708460 1.45 -100.11714242
1.5 -100.10672544 1.5 -100.10675956
1.6 -100.08796122 1.6 -100.08796099
1.7 -100.07185966 1.7 -100.07188006
1.8 -100.05844511 1.8 -100.05846567
1.9 -100.04754304 1.9 -100.04754304
2.0 -100.03885483 2.0 -100.03885483
2.1 -100.03209468 2.1 -100.03209468

6
HF_cc-pvdz/pes_ooCIo3.dat
View File

@ -8,9 +8,9 @@
0.85 -100.22126897 0.85 -100.22126897
0.9 -100.22645291 0.9 -100.22645291
0.95 -100.22684695 0.95 -100.22684695
1.0 -100.22099617 1.0 -100.22189555
1.05 -100.21299888 1.05 -100.21391078
1.1 -100.20393725 1.1 -100.20393898
1.15 -100.19274004 1.15 -100.19274004
1.2 -100.17996775 1.2 -100.17996775
1.25 -100.16836625 1.25 -100.16836625

38
N2_cc-pvdz/pes_ooCISD.dat
View File

@ -18,22 +18,22 @@
1.9 -108.822690193383 1.9 -108.822690193383
2.0 -108.780876962787 2.0 -108.780876962787
2.1 -108.743892011674 2.1 -108.743892011674
2.2 -108.711267959713 2.2 -108.71837444
2.3 -108.682518942806 2.3 -108.70034984
2.4 -108.657172112495 2.4 -108.68649206
2.5 -108.634800071595 2.5 -108.67537935
2.6 -108.615012083021 2.6 -108.66619031
2.7 -108.597476216572 2.7 -108.65846819
2.8 -108.581901549321 2.8 -108.65192512
2.9 -108.568047140589 2.9 -108.64635882
3.0 -108.555705854995 3.0 -108.64161315
3.1 -108.544701024201 3.1 -108.63756200
3.2 -108.534880663381 3.2 -108.63409921
3.3 -108.526115676328 3.3 -108.63113709
3.4 -108.518291124898 3.4 -108.62859989
3.5 -108.511306528701 3.5 -108.62642535
3.6 -108.505069793727 3.6 -108.62456063
3.7 -108.499501230597 3.7 -108.62296144
3.8 -108.494525945383 3.8 -108.62159115
3.9 -108.490076736653 3.9 -108.62041774
4.0 -108.486093329914 4.0 -108.61941453

39
N2_cc-pvdz/pes_ooCISD_1.dat Normal file
View File

@ -0,0 +1,39 @@
0.7 -107.832410786683
0.75 -108.307265184115
0.8 -108.643656737420
0.85 -108.877803623474
0.9 -109.036410169880
0.95 -109.139213468902
1.0 -109.200949771735
1.05 -109.232743592792
1.1 -109.242906214929
1.15 -109.237692902266
1.2 -109.221761115240
1.3 -109.170666360184
1.4 -109.107738310016
1.5 -109.042607093037
1.6 -108.980055712832
1.7 -108.922185603308
1.8 -108.869711173976
1.9 -108.822690193383
2.0 -108.780876962787
2.1 -108.743892011674
2.2 -108.711267959713
2.3 -108.682518942806
2.4 -108.657172112495
2.5 -108.634800071595
2.6 -108.615012083021
2.7 -108.597476216572
2.8 -108.581901549321
2.9 -108.568047140589
3.0 -108.555705854995
3.1 -108.544701024201
3.2 -108.534880663381
3.3 -108.526115676328
3.4 -108.518291124898
3.5 -108.511306528701
3.6 -108.505069793727
3.7 -108.499501230597
3.8 -108.494525945383
3.9 -108.490076736653
4.0 -108.486093329914

56
N2_cc-pvdz/pes_ooCIo1.5.dat
View File

@ -1,9 +1,9 @@
0.7 -107.74871642 0.7 -107.74871776
0.75 -108.22050235 0.75 -108.22050406
0.8 -108.55380684 0.8 -108.55380726
0.85 -108.78481466 0.85 -108.78489429
0.9 -108.94031336 0.9 -108.94038227
0.95 -109.03999242 0.95 -109.04004143
1.0 -109.09857698 1.0 -109.09857698
1.05 -109.12709327 1.05 -109.12709327
1.1 -109.13390074 1.1 -109.13390074
@ -12,28 +12,28 @@
1.3 -109.05277476 1.3 -109.05277476
1.4 -108.99015203 1.4 -108.99015203
1.5 -108.92630823 1.5 -108.92630823
1.6 -108.86607732 1.6 -108.86608525
1.7 -108.81138716 1.7 -108.81142546
1.8 -108.76224899 1.8 -108.76224899
1.9 -108.71823700 1.9 -108.71823700
2.0 -108.67902367 2.0 -108.68372821
2.1 -108.64403663 2.1 -108.66813890
2.2 -108.61291456 2.2 -108.65710213
2.3 -108.64599804 2.3 -108.64599601
2.4 -108.56030919 2.4 -108.63414602
2.5 -108.62828385 2.5 -108.62601486
2.6 -108.61937509 2.6 -108.61902106
2.7 -108.61317745 2.7 -108.61300816
2.8 -108.60803463 2.8 -108.60784488
2.9 -108.60376402 2.9 -108.60341746
3.0 -108.59986051 3.0 -108.59962501
3.1 -108.59663400 3.1 -108.59637803
3.2 -108.59394754 3.2 -108.59359686
3.3 -108.59291357 3.3 -108.59121390
3.4 -108.59079625 3.4 -108.58917065
3.5 -108.58776733 3.5 -108.58741806
3.6 -108.58736301 3.6 -108.58591411
3.7 -108.58493094 3.7 -108.58462390
3.8 -108.58351832 3.8 -108.58385972
3.9 -108.58387209 3.9 -108.58291033
4.0 -108.58209920 4.0 -108.58209920

5
N2_cc-pvdz/pes_ooCIo2.5.dat
View File

@ -11,3 +11,8 @@
1.2 -109.23885243 1.2 -109.23885243
1.3 -109.19232686 1.3 -109.19232686
1.4 -109.13502631 1.4 -109.13502631
1.5 -109.08085581
1.6 -109.02260216
1.7 -108.97456377
1.8 -108.93327812
1.9 -108.90635486

48
N2_cc-pvdz/pes_ooCIo2.dat
View File

@ -10,30 +10,30 @@
1.15 -109.24579210 1.15 -109.24579210
1.2 -109.23099766 1.2 -109.23099766
1.3 -109.18267401 1.3 -109.18267401
1.4 -109.12332649 1.4 -109.12328210
1.5 -109.05982689 1.5 -109.06278246
1.6 -109.00578012 1.6 -109.00597809
1.7 -108.95470159 1.7 -108.95506279
1.8 -108.91017348 1.8 -108.91065616
1.9 -108.86886257 1.9 -108.87276158
2.0 -108.84077599 2.0 -108.84078194
2.1 -108.83459323 2.1 -108.81391084
2.2 -108.79134844 2.2 -108.79128242
2.3 -108.77217521 2.3 -108.77211641
2.4 -108.75588400 2.4 -108.75575744
2.5 -108.74188060 2.5 -108.74169663
2.6 -108.72458918 2.6 -108.72975073
2.7 -108.71923631 2.7 -108.71922588
2.8 -108.71012874 2.8 -108.71014078
2.9 -108.70097423 2.9 -108.70216973
3.0 -108.69402485 3.0 -108.69520213
3.1 -108.68911921 3.1 -108.68912338
3.2 -108.67308683 3.2 -108.68380575
3.3 -108.67141560 3.3 -108.67914752
3.4 -108.67002245 3.4 -108.67506265
3.5 -108.66886371 3.5 -108.67147835
3.6 -108.66789843 3.6 -108.66818743
3.7 -108.66708106 3.7 -108.66708106
3.8 -108.66640313 3.8 -108.66640313
3.9 -108.66582706 3.9 -108.66582706
4.0 -108.66535194 4.0 -108.66535613

47
ethylene_cc-pvdz/pes_ooCISD.dat
View File

@ -30,26 +30,27 @@
4.6 -78.01748590 4.6 -78.01748590
4.8 -77.99543404 4.8 -77.99543404
5.0 -77.97561704 5.0 -77.97561704
5.2 -77.95785665 5.2 -77.96416601
5.4 -77.94197419 5.4 -77.97025089
5.6 -77.92779563 5.6 -77.97503635
5.8 -77.91515801 5.8 -77.97883175
6.0 -77.90390895 6.0 -77.98187217
6.2 -77.89390893 6.2 -77.98433447
6.4 -77.88502911 6.4 -77.98634845
6.6 -77.87715338 6.6 -77.98801210
6.8 -77.87017511 6.8 -77.98939482
7.0 -77.86399905 7.0 -77.99054956
7.2 -77.85853801 7.2 -77.99151625
7.4 -77.85371432 7.4 -77.99232654
7.6 -77.84945789 7.6 -77.99300663
7.8 -77.84570481 7.8 -77.99357738
8.0 -77.84239817 8.0 -77.99405756
9.0 -77.83092364 9.0 -77.99558556
10.0 -77.82474277 10.0 -77.99640748
11.0 -77.82116655 11.0 -77.99693986
12.0 -77.81883790 12.0 -77.99730117
13.0 -77.81713599 13.0 -77.99754969
14.0 -77.81579465 14.0 -77.99772634
15.0 -77.81469440 15.0 -77.99785411
16.0 -77.81377326 16.0 -77.99794883

64
ethylene_cc-pvdz/pes_ooCIo1.5.dat
View File

@ -6,7 +6,7 @@
2.0 -78.06595816 2.0 -78.06595816
2.1 -78.13270634 2.1 -78.13270634
2.2 -78.17793477 2.2 -78.17793477
2.3 -78.20660387 2.3 -78.20670529
2.4 -78.22287900 2.4 -78.22287900
2.5 -78.22943553 2.5 -78.22943553
2.52053 -78.22989302 2.52053 -78.22989302
@ -19,37 +19,37 @@
3.2 -78.15167713 3.2 -78.15167713
3.3 -78.13425717 3.3 -78.13425717
3.4 -78.11675580 3.4 -78.11675580
3.5 -78.09933220 3.5 -78.09934167
3.6 -78.08227883 3.6 -78.08230615
3.7 -78.06562489 3.7 -78.06565911
3.8 -78.04956936 3.8 -78.04961625
3.9 -78.03406873 3.9 -78.03407094
4.0 -78.01922720 4.0 -78.01922720
4.2 -77.99146232 4.2 -77.99180165
4.4 -77.96612588 4.4 -77.96612588
4.6 -77.94323302 4.6 -77.94324505
4.8 -77.92350615 4.8 -77.92350615
5.0 -77.90416517 5.0 -77.90879814
5.2 -77.88845438 5.2 -77.91728897
5.4 -77.87353157 5.4 -77.92395399
5.6 -77.85932726 5.6 -77.92921019
5.8 -77.84808309 5.8 -77.93338883
6.0 -77.83727518 6.0 -77.93674304
6.2 -77.82759369 6.2 -77.93946383
6.4 -77.75618965 6.4 -77.94169024
6.6 -77.75774379 6.6 -77.94352844
6.8 -77.80126271 6.8 -77.94505447
7.0 -77.80233017 7.0 -77.94632661
7.2 -77.80322379 7.2 -77.94738932
7.4 -77.80397424 7.4 -77.94827747
7.6 -77.80460250 7.6 -77.94902124
7.8 -77.80513072 7.8 -77.94964315
8.0 -77.80557176 8.0 -77.95016453
9.0 -77.80696835 9.0 -77.95178951
10.0 -77.80770569 10.0 -77.95265069
11.0 -77.80817895 11.0 -77.95321153
12.0 -77.80849878 12.0 -77.95358498
13.0 -77.80871785 13.0 -77.95380868
14.0 -77.80887348 14.0 -77.95400389
15.0 -77.80898632 15.0 -77.95412585
16.0 -77.80906971 16.0 -77.95424013

5
ethylene_cc-pvdz/pes_ooCIo2.5.dat Normal file
View File

@ -0,0 +1,5 @@
2.2 -78.27556559
2.3 -78.30446932
2.4 -78.32070928
2.5 -78.32731246
2.52053 -78.32771016

7
ethylene_cc-pvdz/pes_ooCIs0.dat Normal file
View File

@ -0,0 +1,7 @@
10.0 -77.91689322
11.0 -77.91740418
12.0 -77.91774646
13.0 -77.91798063
14.0 -77.91814656
15.0 -77.91826619
16.0 -77.91835467

3
ethylene_cc-pvdz/plot_error.gnu
View File

@ -74,7 +74,8 @@ set format y ""
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

3
ethylene_cc-pvdz/plot_pes.gnu
View File

@ -120,7 +120,8 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \ 'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \ 'pes_ooCIo2.dat' w l ls 4 notitle, \
'pes_ooCISD.dat' w l ls 3 notitle, \ 'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCISDT.dat' w l ls 3 notitle, \ 'pes_ooCISDT.dat' w l ls 3 notitle, \
'pes_ooCIs0.dat' w l ls 8 notitle, \
'pes_fci.dat' w l ls 2 notitle 'pes_fci.dat' w l ls 2 notitle
################################################################################### ###################################################################################