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update

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This commit is contained in:
kossoski 2022-02-20 21:59:09 +01:00
parent 7485e2b9b0
commit 3d2e43ee0b
14 changed files with 135 additions and 23 deletions
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6
Be2_cc-pvtz/pes_ooCIo1.dat
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@ -4,9 +4,9 @@
2.3 -29.20815800
2.4 -29.21142216
2.5 -29.21413546
2.6 -29.21616937
2.7 -29.21875252
2.8 -29.22100230
2.6 -29.21660922
2.7 -29.21891460
2.8 -29.22102909
2.9 -29.22297028
3.0 -29.22468989
3.1 -29.22618679

4
F2_cc-pvdz/fit_eq.sh
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@ -154,7 +154,7 @@ if [[ $(grep 'a24 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.
paste det.dat a.dat D.dat > det_aD.dat
grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat
grep 'FCI' det_aD.dat | sed 's/FCI/1.0E9 /g' >> det_aD_FCI.dat
grep 'FCI' det_aD.dat | sed 's/FCI/1.0E10/g' >> det_aD_FCI.dat
grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat
grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat
@ -253,7 +253,7 @@ grep 'xe24 ' xe0.dat | sed 's/xe24/ooCIo3 /g' >> xe.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E9 /g' >> det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E10/g' >> det_xe_FCI.dat
grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat
grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat

41
F2_cc-pvdz/pes_ooCIo3.dat Normal file
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@ -0,0 +1,41 @@
0.95 -198.67411666
1.0 -198.80170777
1.05 -198.89376243
1.1 -198.95964863
1.2 -199.03996503
1.25 -199.06254688
1.35 -199.08579214
1.45 -199.09193926
1.5 -199.09148173
1.55 -199.08942559
1.6 -199.08664945
1.65 -199.08322950
1.7 -199.08322904
1.9 -199.08322923
2.1 -199.08322921
2.2 -199.08322907
2.3 -199.08312212
2.4 -199.08322936
2.5 -199.08322911
2.6 -199.08322922
2.7 -199.08322922
2.8 -199.08327457
2.9 -199.08322924
3.0 -199.08304423
3.1 -199.08322934
3.2 -199.08322917
3.3 -199.08322937
3.4 -199.08322930
3.5 -199.08322893
4.0 -199.08322933
4.5 -199.08322911
5.0 -199.08328695
5.5 -199.08322914
6.0 -199.08322896
6.5 -199.08322960
7.0 -199.08322915
7.5 -199.07992038
8.0 -199.08322905
8.5 -199.08323125
9.0 -199.08322905
9.5 -199.08322932

1
F2_cc-pvdz/plot_error.gnu
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@ -88,6 +88,7 @@ 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
F2_cc-pvdz/plot_pes.gnu
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@ -122,6 +122,7 @@ 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
###################################################################################

10
H8_cc-pvdz/pes_CISDTQ.dat
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@ -50,21 +50,21 @@
5.3 -3.93724673
5.4 -3.93790329
5.5 -3.93851531
#5.6 -3.97676976
5.6 -3.93908285
5.7 -3.93961604
5.8 -3.94012202
#5.9 -3.94038278
5.9 -3.94060339
6.0 -3.94106391
#6.1 -3.93960957
#6.2 -3.93673111
#6.3 -3.86513806
6.3 -3.94234878
#6.4 -4.03895963
#6.5 -3.93781661
6.6 -3.94353415
6.7 -3.94390984
#6.8 -3.94486071
6.8 -3.94427435
6.9 -3.94462960
#7.0 -3.94076026
7.0 -3.94498504
7.5 -3.94652098
8.0 -3.94774171
#8.5 -3.94767783

5
H8_cc-pvdz/pes_ooCISD.dat
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@ -46,3 +46,8 @@
4.9 -3.76474094
5.0 -4.00645858
5.1 -4.00462218
5.2 -4.00305635
5.3 -4.00172252
5.4 -4.00058863
5.5 -3.99962778
5.6 -3.99881039

26
H8_cc-pvdz/pes_ooCIo1.5.dat
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@ -16,3 +16,29 @@
2.1 -4.41804393
2.15 -4.40609702
2.2 -4.39324116
2.25 -4.37964335
2.3 -4.36541816
2.4 -4.33560845
2.5 -4.30463762
2.6 -4.27311953
2.7 -4.24152287
2.8 -4.21021659
2.9 -4.17946724
3.0 -4.14945296
3.1 -4.12031567
3.2 -4.09221224
3.3 -4.06516377
3.4 -4.03918766
3.5 -4.01429567
3.6 -3.99047740
3.7 -3.96771121
3.8 -3.94596589
3.9 -3.92520457
4.0 -3.90538805
4.1 -3.88647567
4.2 -3.86842890
4.3 -3.85120620
4.4 -3.83476833
4.5 -3.81908266
4.6 -3.80411459
4.7 -3.78982876

26
H8_cc-pvdz/pes_ooCIo2.dat Normal file
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@ -0,0 +1,26 @@
1.0 -3.44264191
1.1 -3.80394822
1.2 -4.05321075
1.3 -4.22379281
1.4 -4.33809435
1.5 -4.41165353
1.6 -4.45544910
1.7 -4.47722664
1.75 -4.48181406
1.8 -4.48292621
1.85 -4.48109504
1.9 -4.47708231
1.95 -4.47024232
2.0 -4.46242175
2.05 -4.45241887
2.1 -4.44160247
2.15 -4.42947635
2.2 -4.41646807
2.25 -4.40272791
2.3 -4.38840002
2.4 -4.35845694
2.5 -4.32739405
2.6 -4.29597604
2.7 -4.26461423
2.8 -4.23363769
2.9 -4.20336457

4
H8_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-4
ymin=1.0e-3
ymax=1.0
# VIEW 1
set logscale y
set yrange[1.0e-4:1.0]
set yrange[1.0e-3:1.0]
set format y "10^{%T}"
# VIEW 2

17
ethylene_cc-pvdz/pes_ooCIS.dat
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@ -31,10 +31,10 @@
4.8 -77.78246546
5.0 -77.76349711
5.2 -77.74618578
5.4 -77.73036272
5.6 -77.71587711
5.8 -77.70259501
6.0 -77.69039650
5.4 -77.75021828
5.6 -77.75585060
5.8 -77.76034073
6.0 -77.76395397
6.2 -77.76688989
6.4 -77.76929692
6.6 -77.77128725
@ -44,3 +44,12 @@
7.4 -77.77645064
7.6 -77.77726332
7.8 -77.77794502
8.0 -77.77851817
9.0 -77.78033580
10.0 -77.78129847
11.0 -77.78191177
12.0 -77.78232383
13.0 -77.78260622
14.0 -77.78280616
15.0 -77.78295080
16.0 -77.78305758

2
ethylene_cc-pvdz/pes_ooCIo2.5.dat
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@ -3,3 +3,5 @@
2.4 -78.32070928
2.5 -78.32731246
2.52053 -78.32771016
2.6 -78.32672973
2.7 -78.32073233

14
ethylene_cc-pvdz/pes_ooCIs0.dat
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@ -26,13 +26,13 @@
3.9 -78.01226506
4.0 -78.00037586
4.2 -77.97899188
4.4 -77.82918643
4.6 -77.84720120
4.8 -77.86124598
5.0 -77.87222382
5.2 -77.88081133
5.4 -77.88755983
5.6 -77.89289658
4.4 -77.96060826
4.6 -77.94505960
4.8 -77.93212505
5.0 -77.92154007
5.2 -77.91302676
5.4 -77.90630996
5.6 -77.90103777
5.8 -77.89715467
6.0 -77.90058549
6.2 -77.90337850

1
ethylene_cc-pvdz/plot_error.gnu
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@ -80,6 +80,7 @@ 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
###################################################################################