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This commit is contained in:
kossoski 2022-03-02 18:48:03 +01:00
parent 87c11fe165
commit 75dba00b41
14 changed files with 156 additions and 31 deletions
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1
H8_cc-pvdz/pes_ooCIo2.5_1.dat
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@ -3,3 +3,4 @@
1.2 -4.05493740 1.2 -4.05493740
1.3 -4.22603911 1.3 -4.22603911
1.4 -4.34053398 1.4 -4.34053398
1.5 -4.41432808

16
HF_cc-pvqz/pes_CISDT.dat
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@ -17,4 +17,18 @@
1.5 -100.23530174 1.5 -100.23530174
1.6 -100.21326310 1.6 -100.21326310
1.7 -100.19346900 1.7 -100.19346900
1.8 -100.17596926 1.8 -100.17596895
1.9 -100.16071681
2.0 -100.14760318
2.1 -100.13647578
2.2 -100.12714858
2.3 -100.11941304
2.4 -100.11305005
2.5 -100.10784598
3.0 -100.09309448
3.5 -100.08738497
4.0 -100.08479089
4.5 -100.08339202
5.0 -100.08250984
5.5 -100.08188444
6.0 -100.08140624

34
HF_cc-pvqz/pes_CISDTQ.dat Normal file
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@ -0,0 +1,34 @@
0.5 -99.68215113
0.55 -99.92905056
0.6 -100.09509624
0.65 -100.20592672
0.7 -100.27864848
0.75 -100.32483529
0.8 -100.35246111
0.85 -100.36708174
0.9 -100.37258299
0.95 -100.37163147
1.0 -100.36638251
1.05 -100.35813683
1.1 -100.34788141
1.2 -100.32427315
1.3 -100.29951511
1.4 -100.27507793
1.5 -100.25262497
1.6 -100.23249287
1.7 -100.21483819
1.8 -100.19983346
1.9 -100.18738640
2.0 -100.17732632
2.1 -100.16939379
2.2 -100.16329397
2.3 -100.15869945
2.4 -100.15528622
2.5 -100.15278439
3.0 -100.14748641
3.5 -100.14639579
4.0 -100.14613803
4.5 -100.14606922
5.0 -100.14605518
5.5 -100.14605888
6.0 -100.14606850

20
HF_cc-pvqz/pes_CIo2.5.dat Normal file
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@ -0,0 +1,20 @@
0.5 -99.67330346
0.55 -99.91989358
0.6 -100.08560640
0.65 -100.19611208
0.7 -100.26852425
0.75 -100.31432180
0.8 -100.34151713
0.85 -100.35571797
0.9 -100.36079033
0.95 -100.35948987
1.0 -100.35378044
1.05 -100.34507697
1.1 -100.33439989
1.2 -100.30988757
1.3 -100.28404437
1.4 -100.25884101
1.5 -100.23528828
1.6 -100.21383962
1.7 -100.19469876
1.8 -100.17788642

38
HF_cc-pvqz/pes_fci.dat
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@ -1,34 +1,34 @@
0.5 -99.68244266 0.5 -99.68244266
0.55 -99.92934768 0.55 -99.92934768
0.6 -100.09542472 0.6 -100.09542472
0.65 -100.20628181 0.65 -100.20629586
0.7 -100.27904796 0.7 -100.27904796
0.75 -100.32526261 0.75 -100.32526851
0.8 -100.35293211 0.8 -100.35293211
0.85 -100.36758058 0.85 -100.36758058
0.9 -100.37307444 0.9 -100.37310190
0.95 -100.37224246 0.95 -100.37225623
1.0 -100.36587548 1.0 -100.36700818
1.05 -100.35877471 1.05 -100.35877344
1.1 -100.34764029 1.1 -100.34857298
1.2 -100.32503782 1.2 -100.32504266
1.3 -100.30021352 1.3 -100.30021352
1.4 -100.30021352 1.4 -100.27610948
1.5 -100.25377079 1.5 -100.25377079
1.6 -100.22893620 1.6 -100.23375534
1.7 -100.21630958 1.7 -100.21631337
1.8 -100.20151470 1.8 -100.20151470
1.9 -100.18927501 1.9 -100.18928962
2.0 -100.17947135 2.0 -100.17947135
2.1 -100.16955136 2.1 -100.17179363
2.2 -100.16593475 2.2 -100.16594543
2.3 -100.15702361 2.3 -100.16159382
2.4 -100.15849844 2.4 -100.15840197
2.5 -100.15408647 2.5 -100.15609996
3.0 -100.15143824 3.0 -100.15143824
3.5 -100.14895053 3.5 -100.15061132
4.0 -100.15046023 4.0 -100.15046023
4.5 -100.15042253 4.5 -100.15042253
5.0 -100.15041155 5.0 -100.15041105
5.5 -100.15041170 5.5 -100.15041170
6.0 -100.15041170 6.0 -100.15041170

10
HF_cc-pvqz/pes_s2.dat
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@ -9,16 +9,16 @@
0.9 -100.16924389 0.9 -100.16924389
0.95 -100.16791865 0.95 -100.16791865
1.0 -100.16234806 1.0 -100.16234806
1.05 -100.15383066 1.05 -100.15383064
1.1 -100.14347905 1.1 -100.14347905
1.2 -100.12002889 1.2 -100.12001457
1.3 -100.09584600 1.3 -100.09584594
1.4 -100.07286735 1.4 -100.07286735
1.5 -100.05228734 1.5 -100.05228734
1.6 -100.03450296 1.6 -100.03450295
1.7 -100.01974403 1.7 -100.01974403
1.8 -100.00778752 1.8 -100.00778752
1.9 -99.99830270 1.9 -99.99830020
2.0 -99.99096179 2.0 -99.99096179
2.1 -99.98543524 2.1 -99.98543524
2.2 -99.98137514 2.2 -99.98137514

2
HF_cc-pvqz/plot_error.gnu
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@ -24,7 +24,7 @@ set yrange[1.0e-3:1.0]
set format y "10^{%T}" set format y "10^{%T}"
# VIEW 2 # VIEW 2
set yrange[0.0:0.20] set yrange[0.0:0.30]
#set yrange[0.0:0.01] #set yrange[0.0:0.01]
set format y "%.2f" set format y "%.2f"

2
HF_cc-pvqz/plot_pes.gnu
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@ -90,7 +90,7 @@ set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
#set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20' #set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'
plot 'pes_rhf.dat' w l ls 1 notitle, \ plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_CISD.dat' w l ls 3 notitle, \ 'pes_CISD.dat' w l ls 3 notitle, \
'pes_CISDT.dat' w l ls 3 notitle, \ 'pes_CISDT.dat' w l ls 3 notitle, \
'pes_s0.dat' w l ls 8 notitle, \ 'pes_s0.dat' w l ls 8 notitle, \
'pes_s2.dat' w l ls 8 notitle, \ 'pes_s2.dat' w l ls 8 notitle, \

2
HF_cc-pvtz/freq.gnu
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@ -21,7 +21,7 @@ mass1=1.0078250321
mass2=18.9984032 mass2=18.9984032
#set format y "%.2f" #set format y "%.2f"
set xrange[1:1e8] set xrange[1:1e9]
set logscale x set logscale x
set format x "10^{%T}" set format x "10^{%T}"
set xtics 10**2 set xtics 10**2

42
HF_cc-pvtz/pes_CIo4.dat Normal file
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@ -0,0 +1,42 @@
0.5 -99.64171626
0.55 -99.89020520
0.6 -100.05743353
0.65 -100.16919473
0.7 -100.24264940
0.75 -100.28940403
0.8 -100.31746026
0.85 -100.33238009
0.9 -100.33808241
0.95 -100.33732986
1.0 -100.33210065
1.05 -100.32383644
1.1 -100.31355796
1.15 -100.30203976
1.2 -100.28983816
1.25 -100.27734654
1.3 -100.26486717
1.35 -100.25259712
1.4 -100.24071299
1.45 -100.22930764
1.5 -100.21847058
1.6 -100.19868868
1.7 -100.18162258
1.8 -100.16731010
1.9 -100.15564981
2.0 -100.14640274
2.1 -100.13925591
2.2 -100.13385474
2.3 -100.12985235
2.4 -100.12692847
2.5 -100.12482112
2.6 -100.12331590
2.7 -100.12224901
2.8 -100.12149013
2.9 -100.12095389
3.0 -100.12057416
3.5 -100.11980335
4.0 -100.11965107
4.5 -100.11961636
5.0 -100.11960827
5.5 -100.11960751
6.0 -100.11960835

14
HF_cc-pvtz/pes_s4.dat Normal file
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@ -0,0 +1,14 @@
0.5 -99.63626358
0.55 -99.88461119
0.6 -100.05161977
0.65 -100.16319096
0.7 -100.23661007
0.75 -100.28295219
0.8 -100.31066299
0.85 -100.32534066
0.9 -100.33082519
0.95 -100.32983019
1.0 -100.32436282
1.05 -100.31586373
1.1 -100.30537776
1.15 -100.29366899

2
HF_cc-pvtz/plot_error.gnu
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@ -24,7 +24,7 @@ set yrange[1.0e-3:1.0]
set format y "10^{%T}" set format y "10^{%T}"
# VIEW 2 # VIEW 2
set yrange[0.0:0.20] set yrange[0.0:0.30]
#set yrange[0.0:0.01] #set yrange[0.0:0.01]
set format y "%.2f" set format y "%.2f"

2
HF_cc-pvtz/plot_stat.gnu
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@ -16,7 +16,7 @@ set output 'plot_stat.eps'
set yrange[0:0.3] set yrange[0:0.3]
set ytics 0.10 set ytics 0.10
set xrange[1:1e8] set xrange[1:1e9]
set logscale x set logscale x
set format x "10^{%T}" set format x "10^{%T}"
set xtics 10**2 set xtics 10**2

2
HF_cc-pvtz/xe.gnu
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@ -12,7 +12,7 @@ set encoding iso_8859_1
################################################################################### ###################################################################################
################################################################################### ###################################################################################
# SYSTEM DEPENDENT PART: # SYSTEM DEPENDENT PART:
set xrange[1:1e8] set xrange[1:1e9]
set logscale x set logscale x
set format x "10^{%T}" set format x "10^{%T}"
set xtics 10**2 set xtics 10**2