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update

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This commit is contained in:
kossoski 2022-02-10 20:07:06 +01:00
parent 41d70b88c9
commit 28a8a71da8
5 changed files with 54 additions and 25 deletions
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20
F2_cc-pvdz/pes_s4.dat
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@ -22,16 +22,16 @@
2.3 -199.04621682
2.4 -199.04472869
2.5 -199.04373300
2.6 -199.04307703
2.7 -199.04264385
2.8 -199.04239023
2.9 -199.04710349
3.0 -199.04175269
3.1 -199.04172893
3.2 -199.04169377
3.3 -199.04169568
3.4 -199.04166666
3.5 -199.04160128
2.6 -199.04308596
2.7 -199.04265551
2.8 -199.04238024
2.9 -199.04203200
3.0 -199.04190562
3.1 -199.04182483
3.2 -199.04177910
3.3 -199.04175410
3.4 -199.04174683
3.5 -199.04179090
4.0 -199.04180143
4.5 -199.04183353
5.0 -199.04184804

27
H4_cc-pvdz/pes_ooCIs2.dat Normal file
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@ -0,0 +1,27 @@
1.0 -1.89064734
1.1 -2.02681496
1.2 -2.11924026
1.3 -2.18045094
1.35 -2.20261416
1.4 -2.22064919
1.45 -2.23465271
1.5 -2.24446101
1.55 -2.25180677
1.6 -2.25669084
1.65 -2.25947245
1.7 -2.26046149
1.75 -2.25992296
1.8 -2.25808704
1.85 -2.25451011
1.9 -2.25128452
2.0 -2.24134024
2.1 -2.22923106
2.2 -2.21570033
2.3 -2.20131804
2.4 -2.18652184
2.5 -2.17098157
2.6 -2.15633087
2.7 -2.14207838
2.8 -2.12892154
2.9 -2.11583814
3.0 -2.10305189

2
H4_cc-pvdz/plot_error.gnu
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@ -76,6 +76,8 @@ set format y ""
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_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIs2.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_ooCIo1.5.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, \

4
H4_cc-pvdz/plot_pes.gnu
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@ -86,8 +86,8 @@ fit [7.5:8.5] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 8.5,-2.01 rotate by r(a) center tc ls 2 #font 'Verdana,20'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_CISD.dat' w l ls 3 notitle, \
'pes_CISDT.dat' w l ls 3 notitle, \
'pes_CISD.dat' w l ls 3 notitle, \
'pes_CISDT.dat' w l ls 3 notitle, \
'pes_s0.dat' w l ls 8 notitle, \
'pes_s2.dat' w l ls 8 notitle, \
'pes_s4.dat' w l ls 8 notitle, \

26
N2_cc-pvdz/pes_ooCIs0.dat
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@ -23,17 +23,17 @@
2.4 -108.69475115
2.5 -108.69035583
2.6 -108.68702415
2.7 -108.68451195
2.8 -108.68262777
2.7 -108.69326146
2.8 -108.69148331
2.9 -108.69016707
3.0 -108.68919667
3.1 -108.68848183
3.2 -108.67882080
3.3 -108.67838418
3.4 -108.67805204
3.5 -108.67779683
3.6 -108.67759892
3.7 -108.67744398
3.8 -108.67732304
3.9 -108.67722883
4.0 -108.67715579
3.0 -108.68919688
3.1 -108.68848184
3.2 -108.68795250
3.3 -108.68755822
3.4 -108.68726089
3.5 -108.68703443
3.6 -108.68686039
3.7 -108.68672564
3.8 -108.68662192
3.9 -108.68654264
4.0 -108.68648282