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update

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This commit is contained in:
kossoski 2022-02-08 19:34:33 +01:00
parent b221746986
commit 41d70b88c9
11 changed files with 149 additions and 8 deletions
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2
Be2_cc-pvtz/pes_ooCIo3.dat
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@ -7,5 +7,5 @@
2.6 -29.25279976
2.7 -29.25196533
2.8 -29.25105208
2.9 -29.25017827
2.9 -29.25017876
3.0 -29.24960896

14
F2_cc-pvdz/pes_ooCIo2.5.dat
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@ -2,14 +2,14 @@
1.0 -198.79407622
1.05 -198.88569475
1.1 -198.95111686
1.15 -198.99823375
1.15 -198.99831425
1.2 -199.02945917
1.25 -199.05233009
1.25 -199.05242023
1.3 -199.06640451
1.35 -199.07462221
1.4 -199.07873690
1.45 -199.07921423
1.4 -199.07876292
1.45 -199.07921424
1.5 -199.07865537
1.55 -199.07544215
1.6 -199.07250086
1.65 -199.06805953
1.55 -199.07569046
1.6 -199.07250144
1.65 -199.06832994

47
H2O_cc-pvdz/pes_ooCIs0.dat Normal file
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@ -0,0 +1,47 @@
0.6 -75.42691729
0.65 -75.67885473
0.7 -75.85038741
0.75 -75.96464335
0.8 -76.03830990
0.85 -76.08259638
0.9 -76.10585982
0.9572 -76.11461376
1.0 -76.11220273
1.05 -76.10279200
1.1 -76.08854808
1.2 -76.05226830
1.3 -76.01263193
1.4 -75.97442016
1.5 -75.93991676
1.6 -75.91002110
1.7 -75.88487752
1.8 -75.86423045
1.9 -75.84762657
2.0 -75.83453702
2.1 -75.82444321
2.2 -75.72660603
2.3 -75.73002742
2.4 -75.73287393
2.5 -75.73508924
2.6 -75.74074528
2.8 -75.74289267
2.9 -75.74353099
3.0 -75.74397898
3.1 -75.74428993
3.2 -75.74450253
3.3 -75.74464287
3.4 -75.74473494
3.5 -75.74479027
3.6 -75.74076603
3.7 -75.74078401
3.8 -75.74079207
3.9 -75.74079499
4.0 -75.74079498
4.5 -75.74066574
5.0 -75.74066124
5.5 -75.74066043
6.0 -75.74066034
6.5 -75.74066033
7.0 -75.74066032
7.5 -75.74066017
8.0 -75.74066020

2
H2O_cc-pvdz/plot_pes.gnu
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@ -122,6 +122,8 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCIo1.dat' w l ls 4 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \
'pes_ooCIs0.dat' w l ls 8 notitle, \
'pes_ooCIs2.dat' w l ls 8 notitle, \
'pes_fci.dat' w l ls 2 notitle
# 'pes_ooCIo1.5.dat' w l ls 5 notitle, \
# 'pes_ooCIo2.5.dat' w l ls 5 notitle, \

73
H4_cc-pvdz/pes_ooCIs0.dat Normal file
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@ -0,0 +1,73 @@
1.0 -1.87093780
1.1 -2.00703188
1.2 -2.09939272
1.3 -2.16114752
1.35 -2.18338085
1.4 -2.20098642
1.45 -2.21465102
1.5 -2.22495358
1.55 -2.23238366
1.6 -2.23736127
1.65 -2.24024363
1.7 -2.24134036
1.75 -2.24091537
1.8 -2.23919829
1.85 -2.23638749
1.9 -2.23265404
2.0 -2.22299762
2.1 -2.21120610
2.2 -2.19802330
2.3 -2.18402061
2.4 -2.16963707
2.5 -2.15521311
2.6 -2.14101233
2.7 -2.12723918
2.8 -2.11405085
2.9 -2.10156571
3.0 -2.03572268
3.1 -2.02543423
3.2 -2.01791460
3.3 -2.01230964
3.4 -2.00806061
3.5 -2.00481817
3.6 -2.00234611
3.7 -2.00047312
3.8 -1.99906882
3.9 -1.99803129
4.0 -1.99727963
4.1 -1.99674903
4.2 -1.99638810
4.3 -1.99615600
4.4 -1.99602025
4.5 -1.99595570
4.6 -1.99594247
4.7 -1.99596543
4.8 -1.99601298
4.9 -1.99607641
5.0 -1.99614921
5.1 -1.99622662
5.2 -1.99630541
5.3 -1.99638294
5.4 -1.99645761
5.5 -1.99652844
5.6 -1.05592414
5.7 -1.05195414
5.8 -1.99671177
5.9 -1.99676270
6.0 -1.99680902
6.1 -1.99685033
6.2 -1.99688731
6.3 -1.99692009
6.4 -1.99694886
6.5 -1.99697443
6.6 -1.99699651
6.7 -1.99701560
6.8 -1.99703285
6.9 -1.99704682
7.0 -1.99705963
7.5 -1.99709871
8.0 -1.99711359
8.5 -1.99711732
9.0 -1.99711723
9.5 -1.99711592
10.0 -1.99711487

7
HF_cc-pvdz/pes_ooCIo3.dat Normal file
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@ -0,0 +1,7 @@
0.5 -99.51299514
0.55 -99.76770787
0.6 -99.93901362
0.65 -100.05395002
0.7 -100.12857177
0.75 -100.17623091
0.8 -100.20523177

1
HF_cc-pvdz/plot_error.gnu
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@ -82,6 +82,7 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 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_ooCIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
###################################################################################

1
HF_cc-pvdz/plot_pes.gnu
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@ -136,6 +136,7 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \
'pes_ooCIo2.5.dat' w l ls 5 notitle, \
'pes_ooCIo3.dat' w l ls 4 notitle, \
'pes_fci.dat' w l ls 2 notitle
###################################################################################

8
N2_cc-pvdz/pes_ooCIo2.5.dat Normal file
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@ -0,0 +1,8 @@
0.7 -107.83736408
0.75 -108.31287192
0.8 -108.64998420
0.85 -108.88499266
0.9 -109.04455228
0.95 -109.14843206
1.0 -109.21141940
1.05 -109.24459583

1
N2_cc-pvdz/pes_ooCIs2.dat
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@ -16,3 +16,4 @@
1.7 -108.88504368
1.8 -108.79981923
1.9 -108.81930451
2.0 -108.79666419

1
N2_cc-pvdz/plot_error.gnu
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@ -78,6 +78,7 @@ 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_ooCIo1.5.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_ooCIo2.5.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
###################################################################################