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This commit is contained in:
kossoski 2022-02-01 20:49:03 +01:00
parent f1ee847546
commit 2963305714
119 changed files with 3433 additions and 1469 deletions
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80
Be2_cc-pvtz/fit_eq.sh
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@ -6,6 +6,84 @@ fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
#grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' > aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat
#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
#grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' > aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat
#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' > aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat
#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' > aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

68
Be2_cc-pvtz/force.gnu Normal file
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@ -0,0 +1,68 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'force.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[0.03:0.16]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.02
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Force constant (Hartree/{\305}^{2})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
Be2_cc-pvtz/force.sh Executable file
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@ -0,0 +1,5 @@
#!/bin/bash
gnuplot force.gnu
epspdf force.eps
okular force.pdf

82
Be2_cc-pvtz/freq.gnu Normal file
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@ -0,0 +1,82 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[200:550]
set ytics 100
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
hartree = 4.3597447222071e-18 # joules
bohr = 1./18897161646.321 # m
amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mass1=9.0121821
mass2=9.0121821
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
Be2_cc-pvtz/freq.sh Executable file
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@ -0,0 +1,5 @@
#!/bin/bash
gnuplot freq.gnu
epspdf freq.eps
okular freq.pdf

BIN
Be2_cc-pvtz/pes.zip
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Binary file not shown.

6
Be2_cc-pvtz/pes_ooCIo2.5.dat
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@ -21,3 +21,9 @@
4.0 -29.24426798
4.1 -29.24419768
4.2 -29.24413953
4.3 -29.24406721
4.4 -29.24398045
4.5 -29.24393762
4.6 -29.24384552
4.7 -29.24377579
4.8 -29.24373765

49
Be2_cc-pvtz/pes_s0.dat Normal file
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@ -0,0 +1,49 @@
2.0 -29.15720800
2.1 -29.16291689
2.2 -29.16616825
2.3 -29.16777707
2.4 -29.16838956
2.5 -29.16848730
2.6 -29.16836879
2.7 -29.16816084
2.8 -29.16788542
2.9 -29.16755635
3.0 -29.16723013
3.1 -29.16682706
3.2 -29.16657676
3.3 -29.16637410
3.4 -29.16621825
3.5 -29.16610287
3.6 -29.16602425
3.7 -29.16597940
3.8 -29.16596736
3.9 -29.16604905
4.0 -29.16593218
4.1 -29.16594541
4.2 -29.16595211
4.3 -29.16595093
4.4 -29.16594221
4.5 -29.16592533
4.6 -29.16589945
4.7 -29.16586404
4.8 -29.16581916
4.9 -29.16576502
5.0 -29.16570287
5.1 -29.16563415
5.2 -29.16556097
5.3 -29.16548537
5.4 -29.16540951
5.5 -29.16533536
5.6 -29.16526440
5.7 -29.16519753
5.8 -29.16513516
5.9 -29.16507776
6.0 -29.16502459
6.5 -29.16480855
7.0 -29.16463044
7.5 -29.16446743
8.0 -29.16432359
8.5 -29.16420098
9.0 -29.16409665
9.5 -29.16400646
10.0 -29.16392727

49
Be2_cc-pvtz/pes_s4.e2.dat
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@ -1,49 +0,0 @@
2.0 -29.22939633
2.1 -29.23551077
2.2 -29.23911409
2.3 -29.24096015
2.4 -29.24166144
2.5 -29.24170107
2.6 -29.24141920
2.7 -29.24102406
2.8 -29.24062785
2.9 -29.24028273
3.0 -29.24000634
3.1 -29.23979849
3.2 -29.23965025
3.3 -29.23954972
3.4 -29.23948486
3.5 -29.23944528
3.6 -29.23942236
3.7 -29.23940979
3.8 -29.23940276
3.9 -29.23939817
4.0 -29.23939375
4.1 -29.23938821
4.2 -29.23938063
4.3 -29.23937071
4.4 -29.23935806
4.5 -29.23934291
4.6 -29.23932528
4.7 -29.23930543
4.8 -29.23928381
4.9 -29.23926068
5.0 -29.23923655
5.1 -29.23921181
5.2 -29.23918680
5.3 -29.23916188
5.4 -29.23913735
5.5 -29.23911333
5.6 -29.23909012
5.7 -29.23906778
5.8 -29.23904645
5.9 -29.23902615
6.0 -29.23900693
6.5 -29.23892791
7.0 -29.23887573
7.5 -29.23884494
8.0 -29.23882835
8.5 -29.23881985
9.0 -29.23881545
9.5 -29.23881295
10.0 -29.23881142

49
Be2_cc-pvtz/pes_s6.dat Normal file
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@ -0,0 +1,49 @@
2.0 -29.24617744
2.1 -29.25125233
2.2 -29.25388559
2.3 -29.25482857
2.4 -29.25470573
2.5 -29.25401484
2.6 -29.25310356
2.7 -29.25217800
2.8 -29.25134099
2.9 -29.25063192
3.0 -29.25005554
3.1 -29.24959951
3.2 -29.24924479
3.3 -29.24897110
3.4 -29.24875995
3.5 -29.24859578
3.6 -29.24846640
3.7 -29.24836227
3.8 -29.24827644
3.9 -29.24820382
4.0 -29.24814056
4.1 -29.24808421
4.2 -29.24803275
4.3 -29.24798481
4.4 -29.24793935
4.5 -29.24789567
4.6 -29.24785329
4.7 -29.24781190
4.8 -29.24777141
4.9 -29.24773179
5.0 -29.24769310
5.1 -29.24765551
5.2 -29.24761912
5.3 -29.24758408
5.4 -29.24755049
5.5 -29.24751843
5.6 -29.24748798
5.7 -29.24745915
5.8 -29.24743194
5.9 -29.24740638
6.0 -29.24738241
6.5 -29.24728562
7.0 -29.24722268
7.5 -29.24718538
8.0 -29.24716501
8.5 -29.24715427
9.0 -29.24714847
9.5 -29.24714506
10.0 -29.24714286

49
Be2_cc-pvtz/pes_s6.e3.dat
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@ -1,49 +0,0 @@
2.0 -29.23565915
2.1 -29.24141713
2.2 -29.24464430
2.3 -29.24609705
2.4 -29.24639449
2.5 -29.24602859
2.6 -29.24534944
2.7 -29.24457463
2.8 -29.24382332
2.9 -29.24315178
3.0 -29.24257953
3.1 -29.24210610
3.2 -29.24172120
3.3 -29.24141088
3.4 -29.24116092
3.5 -29.24095849
3.6 -29.24079291
3.7 -29.24065566
3.8 -29.24054005
3.9 -29.24044098
4.0 -29.24035481
4.1 -29.24027854
4.2 -29.24021006
4.3 -29.24014764
4.4 -29.24009001
4.5 -29.24003615
4.6 -29.23998535
4.7 -29.23993706
4.8 -29.23989094
4.9 -29.23984677
5.0 -29.23980450
5.1 -29.23976407
5.2 -29.23972548
5.3 -29.23968876
5.4 -29.23965394
5.5 -29.23962100
5.6 -29.23958993
5.7 -29.23956072
5.8 -29.23953333
5.9 -29.23950772
6.0 -29.23948383
6.5 -29.23938829
7.0 -29.23932681
7.5 -29.23929056
8.0 -29.23927071
8.5 -29.23926021
9.0 -29.23925453
9.5 -29.23925118
10.0 -29.23924908

49
Be2_cc-pvtz/pes_s8.e4.dat
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@ -1,49 +0,0 @@
2.0 -29.24649889
2.1 -29.25158841
2.2 -29.25423390
2.3 -29.25518675
2.4 -29.25506969
2.5 -29.25438088
2.6 -29.25347048
2.7 -29.25254481
2.8 -29.25170793
2.9 -29.25099896
3.0 -29.25042283
3.1 -29.24996713
3.2 -29.24961267
3.3 -29.24933942
3.4 -29.24912879
3.5 -29.24896493
3.6 -29.24883602
3.7 -29.24873239
3.8 -29.24864701
3.9 -29.24857489
4.0 -29.24851219
4.1 -29.24845625
4.2 -29.24840522
4.3 -29.24835760
4.4 -29.24831243
4.5 -29.24826889
4.6 -29.24822660
4.7 -29.24818520
4.8 -29.24814461
4.9 -29.24810481
5.0 -29.24806587
5.1 -29.24802797
5.2 -29.24799120
5.3 -29.24795576
5.4 -29.24792179
5.5 -29.24788928
5.6 -29.24785838
5.7 -29.24782910
5.8 -29.24780147
5.9 -29.24777547
6.0 -29.24775107
6.5 -29.24765250
7.0 -29.24758840
7.5 -29.24755066
8.0 -29.24753038
8.5 -29.24751971
9.0 -29.24751419
9.5 -29.24751095
10.0 -29.24750912

7
Be2_cc-pvtz/plot_error.gnu
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@ -48,6 +48,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy error (Hartree)'
@ -57,8 +58,12 @@ set ylabel 'Energy error (Hartree)'
# SYSTEM DEPENDENT PART:
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s6.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

11
Be2_cc-pvtz/plot_pes.gnu
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@ -23,9 +23,9 @@ ymin=-29.256
ymax=-29.238
# VIEW 2:
#set yrange[-29.26:-29.1]
#ymin=-29.26
#ymax=-29.10
set yrange[-29.26:-29.1]
ymin=-29.26
ymax=-29.10
###################################################################################
###################################################################################
@ -49,6 +49,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
@ -88,6 +89,10 @@ 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, \
'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, \
'pes_s6.dat' w l ls 8 notitle, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \

80
F2_cc-pvdz/fit_eq.sh
View File

@ -6,6 +6,84 @@ fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

68
F2_cc-pvdz/force.gnu Normal file
View File

@ -0,0 +1,68 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'force.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[0.50:1.80]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.10
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Force constant (Hartree/{\305}^{2})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
F2_cc-pvdz/force.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot force.gnu
epspdf force.eps
okular force.pdf

82
F2_cc-pvdz/freq.gnu Normal file
View File

@ -0,0 +1,82 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[600:1200]
set ytics 100
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
hartree = 4.3597447222071e-18 # joules
bohr = 1./18897161646.321 # m
amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mass1=18.9984032
mass2=18.9984032
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
F2_cc-pvdz/freq.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot freq.gnu
epspdf freq.eps
okular freq.pdf

10
F2_cc-pvdz/pes_ooCIo2.5.dat Normal file
View File

@ -0,0 +1,10 @@
0.95 -198.66684067
1.0 -198.79251213
1.05 -198.87723091
1.1 -198.94284955
1.15 -198.99751854
1.2 -199.02945917
1.25 -199.05233009
1.3 -199.06640451
1.35 -199.07462221
1.4 -199.07877608

47
F2_cc-pvdz/pes_s0.dat Normal file
View File

@ -0,0 +1,47 @@
0.95 -198.38092415
1.0 -198.50460417
1.05 -198.59372169
1.1 -198.65776978
1.15 -198.70346654
1.2 -198.73566307
1.25 -198.75792371
1.3 -198.77288185
1.35 -198.78247933
1.4 -198.78815189
1.45 -198.79096950
1.5 -198.79174228
1.55 -198.79109263
1.6 -198.78950678
1.65 -198.78728071
1.7 -198.78441774
1.8 -198.77846032
1.9 -198.77293013
2.0 -198.76821509
2.1 -198.76448873
2.2 -198.76174989
2.3 -198.75987937
2.4 -198.75871185
2.5 -198.75806870
2.6 -198.75778719
2.7 -198.75773175
2.8 -198.75780149
2.9 -198.75791912
3.0 -198.75805065
3.1 -198.75817104
3.2 -198.75828005
3.3 -198.75836884
3.4 -198.75844439
3.5 -198.75850043
4.0 -198.75861450
4.5 -198.75857294
5.0 -198.75849591
5.5 -198.75842191
6.0 -198.75835241
6.5 -198.75829101
7.0 -198.75823660
7.5 -198.75818880
8.0 -198.75814296
8.5 -198.75810583
9.0 -198.75807129
9.5 -198.75804097
10.0 -198.75800847

47
F2_cc-pvdz/pes_s2.dat Normal file
View File

@ -0,0 +1,47 @@
0.95 -198.40067304
1.0 -198.52552324
1.05 -198.61561116
1.1 -198.68029040
1.15 -198.72636856
1.2 -198.75881321
1.25 -198.78120217
1.3 -198.79615675
1.35 -198.80564626
1.4 -198.81116060
1.45 -198.81382168
1.5 -198.81446628
1.55 -198.81368643
1.6 -198.81178676
1.65 -198.80880640
1.7 -198.80616622
1.8 -198.80177228
1.9 -198.79727734
2.0 -198.79337513
2.1 -198.79024797
2.2 -198.78786709
2.3 -198.78612141
2.4 -198.78490437
2.5 -198.78431812
2.6 -198.78443615
2.7 -198.78442926
2.8 -198.78420864
2.9 -198.78392762
3.0 -198.78368554
3.1 -198.78350989
3.2 -198.78338912
3.3 -198.78330608
3.4 -198.78324744
3.5 -198.78324038
4.0 -198.78307071
4.5 -198.78292350
5.0 -198.78279421
5.5 -198.78268710
6.0 -198.78259603
6.5 -198.78251958
7.0 -198.78245530
7.5 -198.78240137
8.0 -198.78235187
8.5 -198.78230843
9.0 -198.78227000
9.5 -198.78223551
10.0 -198.78220566

4
F2_cc-pvdz/pes_s4.dat Normal file
View File

@ -0,0 +1,4 @@
0.95 -198.66959289
1.0 -198.79704027
1.05 -198.88890844
1.1 -198.95474081

47
F2_cc-pvdz/pes_s4.e2.dat
View File

@ -1,47 +0,0 @@
0.95 -198.66115047
1.0 -198.78805030
1.05 -198.87914644
1.1 -198.94395796
1.15 -198.98940511
1.2 -199.02052234
1.25 -199.04098507
1.3 -199.05349972
1.35 -199.06008529
1.4 -199.06226556
1.45 -199.06120003
1.5 -199.05777563
1.55 -199.05267176
1.6 -199.04641030
1.65 -199.03939392
1.7 -199.03193350
1.8 -199.01658434
1.9 -199.00167756
2.0 -198.98794304
2.1 -198.97573998
2.2 -198.96519272
2.3 -198.95626843
2.4 -198.94883987
2.5 -198.94272251
2.6 -198.93771656
2.7 -198.93362663
2.8 -198.93028288
2.9 -198.92754283
3.0 -198.92529364
3.1 -198.92344446
3.2 -198.92192436
3.3 -198.92067518
3.4 -198.91965074
3.5 -198.91881209
4.0 -198.91640095
4.5 -198.91537347
5.0 -198.91475358
5.5 -198.91428468
6.0 -198.91390414
6.5 -198.91358630
7.0 -198.91331802
7.5 -198.91308950
8.0 -198.91289040
8.5 -198.91271727
9.0 -198.91256447
9.5 -198.91242851
10.0 -198.91230705

47
F2_cc-pvdz/pes_s6.e3.dat
View File

@ -1,47 +0,0 @@
0.95 -198.66433984
1.0 -198.79148064
1.05 -198.88287034
1.1 -198.94803140
1.15 -198.99388776
1.2 -199.02547689
1.25 -199.04647740
1.3 -199.05959853
1.35 -199.06686146
1.4 -199.06979180
1.45 -199.06954997
1.5 -199.06702176
1.55 -199.06288502
1.6 -199.05765788
1.65 -199.05173766
1.7 -199.04542820
1.8 -199.03250809
1.9 -199.02012982
2.0 -199.00893572
2.1 -198.99920045
2.2 -198.99097065
2.3 -198.98415620
2.4 -198.97859208
2.5 -198.97408416
2.6 -198.97043980
2.7 -198.96748990
2.8 -198.96509500
2.9 -198.96314527
3.0 -198.96155654
3.1 -198.96026170
3.2 -198.95920988
3.3 -198.95835818
3.4 -198.95767122
3.5 -198.95711948
4.0 -198.95563783
4.5 -198.95510240
5.0 -198.95481378
5.5 -198.95459970
6.0 -198.95442492
6.5 -198.95427932
7.0 -198.95415563
7.5 -198.95404923
8.0 -198.95395708
8.5 -198.95387648
9.0 -198.95380538
9.5 -198.95374217
10.0 -198.95368545

47
F2_cc-pvdz/pes_s8.e4.dat
View File

@ -1,47 +0,0 @@
0.95 -198.68102042
1.0 -198.80899587
1.05 -198.90127933
1.1 -198.96744027
1.15 -199.01435395
1.2 -199.04709592
1.25 -199.06935220
1.3 -199.08382300
1.35 -199.09256515
1.4 -199.09710782
1.45 -199.09861771
1.5 -199.09799591
1.55 -199.09591941
1.6 -199.09290392
1.65 -199.08933343
1.7 -199.08549691
1.8 -199.07781234
1.9 -199.07085866
2.0 -199.06505844
2.1 -199.06049096
2.2 -199.05704281
2.3 -199.05452933
2.4 -199.05273693
2.5 -199.05147242
2.6 -199.05058835
2.7 -199.04995593
2.8 -199.04950913
2.9 -199.04918845
3.0 -199.04895971
3.1 -199.04879815
3.2 -199.04868316
3.3 -199.04860742
3.4 -199.04855869
3.5 -199.04852949
4.0 -199.04850951
4.5 -199.04853051
5.0 -199.04854440
5.5 -199.04855217
6.0 -199.04855559
6.5 -199.04855694
7.0 -199.04855728
7.5 -199.04855855
8.0 -199.04855626
8.5 -199.04855635
9.0 -199.04855543
9.5 -199.04855491
10.0 -199.04855405

7
F2_cc-pvdz/plot_error.gnu
View File

@ -51,6 +51,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy error (Hartree)'
@ -60,9 +61,12 @@ set ylabel 'Energy error (Hartree)'
# SYSTEM DEPENDENT PART:
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
@ -80,6 +84,7 @@ 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
###################################################################################

6
F2_cc-pvdz/plot_pes.gnu
View File

@ -59,6 +59,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
@ -83,8 +84,11 @@ fit [6.0:8.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 7.3,-199.067 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_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, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \

142
F2_cc-pvtz/fit_eq.sh Executable file
View File

@ -0,0 +1,142 @@
#!/bin/bash
if [ -f "fit.log" ]; then
rm "fit.log"
fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
sed 's/xe2 /hfCISD /g' |
sed 's/xe3 /hfCISDT /g' |
sed 's/xe4 /hfCISDTQ /g' |
sed 's/xe5 /hfCIo1 /g' |
sed 's/xe6 /hfCIo1.5 /g' |
sed 's/xe7 /hfCIo2 /g' |
sed 's/xe8 /hfCIo2.5 /g' |
sed 's/xe9 /hfCIo3 /g' |
sed 's/xe10/hfCIo3.5 /g' |
sed 's/xe11/hfCIo4 /g' |
sed 's/xe12/ooCISD /g' |
sed 's/xe13/ooCISDT /g' |
sed 's/xe14/ooCIo1 /g' |
sed 's/xe15/ooCIo1.5 /g' |
sed 's/xe16/ooCIo2 /g' |
sed 's/xe17/ooCIo2.5 /g' |
sed 's/xe18/ooCIo3 /g' > xe.dat
grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat
grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat
grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat
grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat
grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat
grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat
grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat
grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat
grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat
grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat
grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat
grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat
grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

47
F2_cc-pvtz/pes_s4.e2.dat
View File

@ -1,47 +0,0 @@
0.95 -198.85922433
1.0 -198.98298225
1.05 -199.07200381
1.1 -199.13521764
1.15 -199.17915722
1.2 -199.20863392
1.25 -199.22722673
1.3 -199.23763314
1.35 -199.24191222
1.4 -199.24165264
1.45 -199.23808611
1.5 -199.23216828
1.55 -199.22463692
1.6 -199.21606046
1.65 -199.20687330
1.7 -199.19740641
1.8 -199.17856983
1.9 -199.16084209
2.0 -199.14483490
2.1 -199.13075352
2.2 -199.11857191
2.3 -199.10815971
2.4 -199.09933152
2.5 -199.09189536
2.6 -199.08566033
2.7 -199.08045378
2.8 -199.07612098
2.9 -199.07252268
3.0 -199.06953615
3.1 -199.06705615
3.2 -199.06499321
3.3 -199.06326797
3.4 -199.06181948
3.5 -199.06059615
4.0 -199.05666577
4.5 -199.05466935
5.0 -199.05347349
5.5 -199.05262104
6.0 -199.05194745
6.5 -199.05139171
7.0 -199.05092245
7.5 -199.05052199
8.0 -199.05017643
8.5 -199.04987411
9.0 -199.04960843
9.5 -199.04937144
10.0 -199.04916002

47
F2_cc-pvtz/pes_s6.e3.dat
View File

@ -1,47 +0,0 @@
0.95 -198.86783596
1.0 -198.99201272
1.05 -199.08150492
1.1 -199.14523484
1.15 -199.18974237
1.2 -199.21982615
1.25 -199.23907173
1.3 -199.25017532
1.35 -199.25519518
1.4 -199.25572527
1.45 -199.25299885
1.5 -199.24797427
1.55 -199.24139206
1.6 -199.23381778
1.65 -199.22568567
1.7 -199.21732714
1.8 -199.20083079
1.9 -199.18556061
2.0 -199.17205055
2.1 -199.16042386
2.2 -199.15058798
2.3 -199.14235491
2.4 -199.13550934
2.5 -199.12984032
2.6 -199.12515560
2.7 -199.12129022
2.8 -199.11810395
2.9 -199.11547571
3.0 -199.11330865
3.1 -199.11151821
3.2 -199.11003383
3.3 -199.10880063
3.4 -199.10777288
3.5 -199.10691229
4.0 -199.10424894
4.5 -199.10302957
5.0 -199.10237449
5.5 -199.10193611
6.0 -199.10159577
6.5 -199.10131531
7.0 -199.10107947
7.5 -199.10087773
8.0 -199.10070345
8.5 -199.10055111
9.0 -199.10041706
9.5 -199.10029813
10.0 -199.10019195

47
F2_cc-pvtz/pes_s8.e4.dat
View File

@ -1,47 +0,0 @@
0.95 -198.89275642
1.0 -199.01800749
1.05 -199.10888569
1.1 -199.17374378
1.15 -199.21981354
1.2 -199.25057841
1.25 -199.27153173
1.3 -199.28471197
1.35 -199.29155660
1.4 -199.29399360
1.45 -199.29378729
1.5 -199.29128917
1.55 -199.28762136
1.6 -199.28231925
1.65 -199.27683927
1.7 -199.27170721
1.8 -199.26152751
1.9 -199.25321452
2.0 -199.24675978
2.1 -199.24173273
2.2 -199.23782534
2.3 -199.23500984
2.4 -199.23337617
2.5 -199.23190313
2.6 -199.23086522
2.7 -199.23030463
2.8 -199.22966382
2.9 -199.22942658
3.0 -199.22916507
3.1 -199.22895996
3.2 -199.22875670
3.3 -199.22877613
3.4 -199.22872250
3.5 -199.22869949
4.0 -199.22850192
4.5 -199.22843071
5.0 -199.22844756
5.5 -199.22839822
6.0 -199.22849531
6.5 -199.22844849
7.0 -199.22857918
7.5 -199.22849827
8.0 -199.22844187
8.5 -199.22853101
9.0 -199.22850655
9.5 -199.22851114
10.0 -199.22852799

80
H2O_cc-pvdz/fit_eq.sh
View File

@ -6,6 +6,84 @@ fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

68
H2O_cc-pvdz/force.gnu Normal file
View File

@ -0,0 +1,68 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'force.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[3.80:4.50]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.10
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Force constant (Hartree/{\305}^{2})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
H2O_cc-pvdz/force.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot force.gnu
epspdf force.eps
okular force.pdf

70
H2O_cc-pvdz/freq.gnu Normal file
View File

@ -0,0 +1,70 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[3.80:4.50]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.10
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
#set ylabel "Vibrational frequency (cm^{-1})"
set ylabel "Force constant (Hartree/a_{0}^2)"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#u 1:($2*sqrt(2*$4)/2/pi)
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
H2O_cc-pvdz/freq.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot freq.gnu
epspdf freq.eps
okular freq.pdf

48
H2O_cc-pvdz/pes_s0.dat Normal file
View File

@ -0,0 +1,48 @@
0.6 -75.39745975
0.65 -75.64792498
0.7 -75.81762841
0.75 -75.92914222
0.8 -76.00139272
0.85 -76.04484225
0.9 -76.06656149
0.9572 -76.07258394
1.0 -76.06777344
1.05 -76.05514840
1.1 -76.03737606
1.2 -75.99342826
1.3 -75.94576106
1.4 -75.89959255
1.5 -75.85770337
1.6 -75.82022006
1.7 -75.78753227
1.8 -75.75928212
1.9 -75.73566557
2.0 -75.71629647
2.1 -75.67887413
2.2 -75.65505069
2.3 -75.66142026
2.4 -75.67023668
2.5 -75.67787021
2.6 -75.68407856
2.7 -75.68910722
2.8 -75.69321365
2.9 -75.69658930
3.0 -75.69931314
3.1 -75.70140085
3.2 -75.70294606
3.3 -75.70407994
3.4 -75.70492034
3.5 -75.70554917
3.6 -75.70601695
3.7 -75.70636504
3.8 -75.70662172
3.9 -75.70681201
4.0 -75.70694770
4.5 -75.70721347
5.0 -75.70725227
5.5 -75.70725500
6.0 -75.70725584
6.5 -75.70725626
7.0 -75.70725656
7.5 -75.70725676
8.0 -75.70725690

48
H2O_cc-pvdz/pes_s4.e2.dat
View File

@ -1,48 +0,0 @@
0.6 -75.53728195
0.65 -75.79077098
0.7 -75.96362630
0.75 -76.07904893
0.8 -76.15333124
0.85 -76.19804657
0.9 -76.22150659
0.9572 -76.22995442
1.0 -76.22718200
1.05 -76.21706738
1.1 -76.20179265
1.2 -76.16229378
1.3 -76.11772930
1.4 -76.07284875
1.5 -76.03008272
1.6 -75.99057234
1.7 -75.95472911
1.8 -75.92257506
1.9 -75.89394806
2.0 -75.86861191
2.1 -75.84074761
2.2 -75.81324251
2.3 -75.79577069
2.4 -75.78429032
2.5 -75.77699048
2.6 -75.77282427
2.7 -75.77102163
2.8 -75.77084203
2.9 -75.77157089
3.0 -75.77265684
3.1 -75.77377495
3.2 -75.77477290
3.3 -75.77559761
3.4 -75.77624767
3.5 -75.77674333
3.6 -75.77710978
3.7 -75.77737757
3.8 -75.77756675
3.9 -75.77769999
4.0 -75.77779088
4.5 -75.77793055
5.0 -75.77791960
5.5 -75.77789346
6.0 -75.77787105
6.5 -75.77785217
7.0 -75.77783604
7.5 -75.73655088
8.0 -75.73646546

46
H2O_cc-pvdz/pes_s6.e3.dat
View File

@ -1,46 +0,0 @@
0.6 -75.53922526
0.65 -75.79281222
0.7 -75.96577559
0.75 -76.08131776
0.8 -76.15573290
0.85 -76.20059698
0.9 -76.22422472
0.9572 -76.23289271
1.0 -76.23030876
1.05 -76.22044472
1.1 -76.20545800
1.2 -76.16666488
1.3 -76.12299486
1.4 -76.07919595
1.5 -76.03767644
1.6 -75.99954577
1.7 -75.96518824
1.8 -75.93461087
1.9 -75.90765036
2.0 -75.88409196
2.1 -75.86987090
2.2 -75.86874563
2.3 -75.86501878
2.4 -75.86036607
2.5 -75.85591447
2.6 -75.85209804
2.7 -75.84900607
2.8 -75.84658250
2.9 -75.84472447
3.0 -75.84332205
3.1 -75.84227625
3.2 -75.84150312
3.3 -75.84093601
3.4 -75.84052172
3.5 -75.84022011
3.6 -75.84000065
3.7 -75.83984123
3.8 -75.83972532
3.9 -75.83964133
4.0 -75.83958040
4.5 -75.83945376
5.0 -75.83943123
5.5 -75.83942719
6.0 -75.83942582
6.5 -75.83942519
7.0 -75.83942460

48
H2O_cc-pvdz/pes_s8.e4.dat
View File

@ -1,48 +0,0 @@
0.6 -75.54424630
0.65 -75.79824153
0.7 -75.97162605
0.75 -76.08760697
0.8 -76.16248514
0.85 -76.20784388
0.9 -76.23200527
0.9572 -76.24134126
1.0 -76.23930438
1.05 -76.23013966
1.1 -76.21592845
1.2 -76.17897409
1.3 -76.13764431
1.4 -76.09683976
1.5 -76.05911250
1.6 -76.02568421
1.7 -75.99699988
1.8 -75.97305385
1.9 -75.95357972
2.0 -75.93815233
2.1 -75.92623030
2.2 -75.91817338
2.3 -75.91313904
2.4 -75.91004404
2.5 -75.90817302
2.6 -75.90705666
2.7 -75.90639773
2.8 -75.90601345
2.9 -75.90579321
3.0 -75.90566920
3.1 -75.90560032
3.2 -75.90556163
3.3 -75.90553913
3.4 -75.90552389
3.5 -75.90551181
3.6 -75.90550056
3.7 -75.90548978
3.8 -75.90547914
3.9 -75.90546927
4.0 -75.90545997
4.5 -75.90542941
5.0 -75.90541903
5.5 -75.90541565
6.0 -75.90541393
6.5 -75.90541313
7.0 -75.90541238
7.5 -75.81675805
8.0 -75.81675289

6
H2O_cc-pvdz/plot_error.gnu
View File

@ -49,6 +49,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy error (Hartree)'
@ -58,9 +59,10 @@ set ylabel 'Energy error (Hartree)'
# SYSTEM DEPENDENT PART:
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

6
H2O_cc-pvdz/plot_pes.gnu
View File

@ -43,6 +43,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
@ -85,9 +86,10 @@ fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 3.7,-108.980 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_CISD.dat' w l ls 3 notitle, \
'pes_CISDT.dat' w l ls 3 notitle, \
'pes_CISDTQ.dat' w l ls 3 notitle, \
'pes_CISDTQ.dat' w l ls 3 notitle, \
'pes_s0.dat' w l ls 8 notitle, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \

80
H4_cc-pvdz/fit_eq.sh
View File

@ -6,6 +6,84 @@ fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

68
H4_cc-pvdz/force.gnu Normal file
View File

@ -0,0 +1,68 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'force.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[0.60:0.68]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.02
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Force constant (Hartree/a_{0}^2)"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
H4_cc-pvdz/force.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot force.gnu
epspdf force.eps
okular force.pdf

70
H4_cc-pvdz/freq.gnu Normal file
View File

@ -0,0 +1,70 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[0.60:0.68]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.02
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
#set ylabel "Vibrational frequency (cm^{-1})"
set ylabel "Force constant (Hartree/a_{0}^2)"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#u 1:($2*sqrt(2*$4)/2/pi)
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
H4_cc-pvdz/freq.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot freq.gnu
epspdf freq.eps
okular freq.pdf

73
H4_cc-pvdz/pes_s0.dat Normal file
View File

@ -0,0 +1,73 @@
1.0 -1.84965419
1.1 -1.98367539
1.2 -2.07389192
1.3 -2.13351444
1.35 -2.15476350
1.4 -2.17145994
1.45 -2.18428643
1.5 -2.19381146
1.55 -2.20051065
1.6 -2.20478547
1.65 -2.20697531
1.7 -2.20737335
1.75 -2.20622939
1.8 -2.20376128
1.85 -2.20016160
1.9 -2.19559549
2.0 -2.18413245
2.1 -2.17032086
2.2 -2.15486858
2.3 -2.13831014
2.4 -2.12105551
2.5 -2.10341728
2.6 -2.08563390
2.7 -2.06788384
2.8 -2.05030875
2.9 -2.03301720
3.0 -2.01609276
3.1 -1.99960442
3.2 -1.98360126
3.3 -1.96811540
3.4 -1.95316444
3.5 -1.93875707
3.6 -1.92490236
3.7 -1.91160944
3.8 -1.89888608
3.9 -1.88673307
4.0 -1.87514692
4.1 -1.86412441
4.2 -1.85365386
4.3 -1.84372625
4.4 -1.83433686
4.5 -1.82543353
4.6 -1.81704619
4.7 -1.80918198
4.8 -1.80179735
4.9 -1.79488655
5.0 -1.78843866
5.1 -1.78244680
5.2 -1.77691266
5.3 -1.77185654
5.4 -1.76734873
5.5 -1.76367748
5.6 -1.76138090
5.7 -1.76022180
5.8 -1.75950054
5.9 -1.75893359
6.0 -1.75843376
6.1 -1.75796995
6.2 -1.75752180
6.3 -1.75708275
6.4 -1.75664667
6.5 -1.75621405
6.6 -1.75578227
6.7 -1.75535293
6.8 -1.75491766
6.9 -1.75448163
7.0 -1.75403972
7.5 -1.75171252
8.0 -1.74917579
8.5 -1.74648348
9.0 -1.74373908
9.5 -1.74104980
10.0 -1.73848811

73
H4_cc-pvdz/pes_s2.dat Normal file
View File

@ -0,0 +1,73 @@
1.0 -1.86302926
1.1 -1.99798915
1.2 -2.08925887
1.3 -2.14981428
1.35 -2.17142669
1.4 -2.18840197
1.45 -2.20142187
1.5 -2.21106115
1.55 -2.21780570
1.6 -2.22207091
1.65 -2.22421041
1.7 -2.22452977
1.75 -2.22328915
1.8 -2.22071387
1.85 -2.21699938
1.9 -2.21231251
2.0 -2.20058701
2.1 -2.18648548
2.2 -2.17072544
2.3 -2.15385263
2.4 -2.13628412
2.5 -2.11833990
2.6 -2.10026683
2.7 -2.08225590
2.8 -2.06445866
2.9 -2.04699190
3.0 -2.02994966
3.1 -2.01340868
3.2 -1.99743059
3.3 -1.98206449
3.4 -1.96734633
3.5 -1.95330419
3.6 -1.93996156
3.7 -1.92735008
3.8 -1.91550979
3.9 -1.90450009
4.0 -1.89438558
4.1 -1.88524144
4.2 -1.87710220
4.3 -1.86996137
4.4 -1.86377247
4.5 -1.85805609
4.6 -1.85299408
4.7 -1.84861939
4.8 -1.84454067
4.9 -1.84069227
5.0 -1.83701592
5.1 -1.83348240
5.2 -1.83006909
5.3 -1.82676886
5.4 -1.82355665
5.5 -1.82043724
5.6 -1.81739929
5.7 -1.81443322
5.8 -1.81154103
5.9 -1.80872533
6.0 -1.80597752
6.1 -1.80329072
6.2 -1.80065454
6.3 -1.79805914
6.4 -1.79550403
6.5 -1.79300230
6.6 -1.79057598
6.7 -1.78823378
6.8 -1.78598452
6.9 -1.78382202
7.0 -1.78174536
7.5 -1.77259345
8.0 -1.76530425
8.5 -1.75957135
9.0 -1.75503807
9.5 -1.75137531
10.0 -1.74832371

73
H4_cc-pvdz/pes_s4.dat Normal file
View File

@ -0,0 +1,73 @@
1.0 -1.89416406
1.1 -2.03006335
1.2 -2.12225092
1.3 -2.18372568
1.35 -2.20580385
1.4 -2.22325188
1.45 -2.23675484
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 -2.03026137
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 -2.00144766
5.3 -2.00079469
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 -1.99828541
6.1 -1.99810994
6.2 -1.99796134
6.3 -1.99783550
6.4 -1.99772890
6.5 -1.99763859
6.6 -1.99731848
6.7 -1.99749714
6.8 -1.99744911
6.9 -1.99740171
7.0 -1.99738197
7.5 -1.99723291
8.0 -1.99716714
8.5 -1.99714107
9.0 -1.99712745
9.5 -1.99711897
10.0 -1.99711649

8
H4_cc-pvdz/plot_error.gnu
View File

@ -49,6 +49,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "dark-blue"
set xlabel "Distance (a_{0})"
set ylabel 'Energy error (Hartree)'
@ -58,8 +59,11 @@ set ylabel 'Energy error (Hartree)'
# SYSTEM DEPENDENT PART:
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

12
H4_cc-pvdz/plot_pes.gnu
View File

@ -22,10 +22,10 @@ set yrange[-2.3:-1.7]
ymin=-2.3
ymax=-1.7
# VIEW 2:
set yrange[-2.3:-1.95]
ymin=-2.3
ymax=-1.95
set ytics 0.1
#set yrange[-2.3:-1.95]
#ymin=-2.3
#ymax=-1.95
#set ytics 0.1
###################################################################################
###################################################################################
@ -48,6 +48,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance (a_{0})"
set ylabel 'Energy (Hartree)'
@ -87,6 +88,9 @@ 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_s0.dat' w l ls 8 notitle, \
'pes_s2.dat' w l ls 8 notitle, \
'pes_s4.dat' w l ls 8 notitle, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \

80
H8_cc-pvdz/fit_eq.sh
View File

@ -6,6 +6,84 @@ fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

68
H8_cc-pvdz/force.gnu Normal file
View File

@ -0,0 +1,68 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'force.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[1.10:1.30]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.05
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Force constant (Hartree/a_{0}^2)"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
H8_cc-pvdz/force.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot force.gnu
epspdf force.eps
okular force.pdf

70
H8_cc-pvdz/freq.gnu Normal file
View File

@ -0,0 +1,70 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[1.10:1.30]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.05
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
#set ylabel "Vibrational frequency (cm^{-1})"
set ylabel "Force constant (Hartree/a_{0}^2)"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#u 1:($2*sqrt(2*$4)/2/pi)
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
H8_cc-pvdz/freq.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot freq.gnu
epspdf freq.eps
okular freq.pdf

6
H8_cc-pvdz/pes_CISDT.dat
View File

@ -46,9 +46,9 @@
4.9 -3.81707090
5.0 -3.81182743
5.1 -3.80690780
5.2 -3.73274376
5.3 -3.72172793
5.4 -3.71121519
5.2 -3.80227247
5.3 -3.79790545
5.4 -3.79377762
5.5 -3.70118270
5.6 -3.69160831
5.7 -3.68247161

2
H8_cc-pvdz/pes_CISDTQ.dat
View File

@ -45,7 +45,7 @@
4.8 -3.94014444
4.9 -3.93665318
5.0 -3.93594390
5.1 -3.93747030
5.1 -3.93578183
5.2 -3.90289429
5.3 -3.93837535
5.4 -3.88882183

73
H8_cc-pvdz/pes_CISDTQ_2.dat Normal file
View File

@ -0,0 +1,73 @@
1.0 -3.44867983
1.1 -3.81042898
1.2 -4.06021015
1.3 -4.23141513
1.4 -4.34638470
1.5 -4.42068248
1.6 -4.46526972
1.7 -4.48796707
1.75 -4.49299824
1.8 -4.49461624
1.85 -4.49332055
1.9 -4.48954428
1.95 -4.48366083
2.0 -4.47600040
2.05 -4.46683879
2.1 -4.45642573
2.15 -4.44497705
2.2 -4.43267395
2.25 -4.41968621
2.3 -4.40615415
2.4 -4.37794048
2.5 -4.34886979
2.6 -4.31958167
2.7 -4.29056828
2.8 -4.26221743
2.9 -4.23480365
3.0 -4.20852687
3.1 -4.18352835
3.2 -4.15989189
3.3 -4.13764733
3.4 -4.11679545
3.5 -4.09729925
3.6 -4.07910889
3.7 -4.06215172
3.8 -4.04635298
3.9 -4.03163691
4.0 -4.01792208
4.1 -4.00514429
4.2 -3.99323593
4.3 -3.98214364
4.4 -3.97183506
4.5 -3.96230243
4.6 -3.95360538
4.7 -3.94598920
4.8 -3.94014444
4.9 -3.93665318
5.0 -3.89799445
5.1 -3.93326847
5.2 -3.93747942
5.3 -3.90564970
5.4 -3.88882183
5.5 -3.87997693
5.6 -3.97676976
5.7 -3.89997467
5.8 -3.94015306
5.9 -3.94038278
6.0 -3.96266527
6.1 -3.93960957
6.2 -3.93673111
6.3 -3.86513806
6.4 -4.03895963
6.5 -3.93781661
6.6 -3.93832607
6.7 -3.85655984
6.8 -3.94288054
6.9 -3.94012647
7.0 -3.94076026
7.5 -3.94652098
8.0 -3.94774171
8.5 -3.94767783
9.0 -3.94873438
9.5 -3.94935359
10.0 -3.94969371

38
H8_cc-pvdz/pes_CIo3.5.dat
View File

@ -14,7 +14,7 @@
2.0 -4.47452976
2.05 -4.46528088
2.1 -4.45477157
2.15 -4.44397865
2.15 -4.44321810
2.2 -4.43080612
2.25 -4.41769709
2.3 -4.40403388
@ -24,7 +24,7 @@
2.7 -4.28696247
2.8 -4.25809880
2.9 -4.23012189
3.0 -4.20336385
3.0 -4.20324296
3.1 -4.17760812
3.2 -4.15331027
3.3 -4.13040147
@ -38,4 +38,36 @@
4.1 -3.99578540
4.2 -3.98473607
4.3 -3.97531987
4.4 -3.96789298
4.4 -3.96789232
4.5 -3.96265851
4.6 -3.95891842
4.7 -3.95581771
4.8 -3.95323980
4.9 -3.95112403
5.0 -3.94941423
5.1 -3.94802868
5.2 -3.94691053
5.3 -3.94603151
5.4 -3.94539819
5.5 -3.94504170
5.6 -3.94491591
5.7 -3.94491552
5.8 -3.94496607
5.9 -3.94503409
6.0 -3.94510515
6.1 -3.94517290
6.2 -3.94523881
6.3 -3.94529835
6.4 -3.94535750
6.5 -3.94541198
6.6 -3.94546420
6.7 -3.94551564
6.8 -3.94556555
6.9 -3.94561499
7.0 -3.94566293
7.5 -3.94588994
8.0 -3.94606483
8.5 -3.94616927
9.0 -3.94620218
9.5 -3.94617396
10.0 -3.94610285

73
H8_cc-pvdz/pes_CIo4.dat Normal file
View File

@ -0,0 +1,73 @@
1.0 -3.44876411
1.1 -3.81052488
1.2 -4.06031798
1.3 -4.23154114
1.4 -4.34653287
1.5 -4.42086305
1.6 -4.46547860
1.7 -4.48821217
1.75 -4.49327662
1.8 -4.49490662
1.85 -4.49365132
1.9 -4.48990496
1.95 -4.48406113
2.0 -4.47643341
2.05 -4.46731300
2.1 -4.45695796
2.15 -4.44556572
2.2 -4.43333350
2.25 -4.42041035
2.3 -4.40696202
2.4 -4.37895402
2.5 -4.35015981
2.6 -4.32123376
2.7 -4.29267965
2.8 -4.26491219
2.9 -4.23824856
3.0 -4.21289430
3.1 -4.18907573
3.2 -4.16679368
3.3 -4.14620058
3.4 -4.12728527
3.5 -4.11002010
3.6 -4.09437671
3.7 -4.08025341
3.8 -4.06756903
3.9 -4.05623999
4.0 -4.04614078
4.1 -4.03718026
4.2 -4.02925035
4.3 -4.02226694
4.4 -4.01611140
4.5 -4.01072566
4.6 -4.00602007
4.7 -4.00194364
4.8 -3.99845427
4.9 -3.99556471
5.0 -3.99332599
5.1 -3.99170687
5.2 -3.99054747
5.3 -3.98970457
5.4 -3.98909376
5.5 -3.98867009
5.6 -3.98840020
5.7 -3.98825769
5.8 -3.98821476
5.9 -3.98824545
6.0 -3.98832794
6.1 -3.98843389
6.2 -3.98855475
6.3 -3.98867392
6.4 -3.98879013
6.5 -3.98889822
6.6 -3.98899639
6.7 -3.98908682
6.8 -3.98916912
6.9 -3.98924260
7.0 -3.98930878
7.5 -3.98955843
8.0 -3.98971201
8.5 -3.98980744
9.0 -3.98986573
9.5 -3.98989985
10.0 -3.98991851

35
H8_cc-pvdz/pes_ooCIo1.dat
View File

@ -8,3 +8,38 @@
1.7 -4.41983860
1.75 -4.42483949
1.8 -4.42642854
1.85 -4.42510914
1.9 -4.42164116
1.95 -4.41574328
2.0 -4.40806196
2.05 -4.39888236
2.1 -4.38844700
2.15 -4.37697014
2.2 -4.36463605
2.25 -4.35160645
2.3 -4.33802094
2.4 -4.30962834
2.5 -4.28017620
2.6 -4.25022479
2.7 -4.22022010
2.8 -4.19050008
2.9 -4.16131470
3.0 -4.13284500
3.1 -4.10521666
3.2 -4.07851248
3.3 -4.05277983
3.4 -4.02804056
3.5 -3.90881540
3.6 -3.98153577
3.7 -3.90642832
3.8 -3.85221936
3.8 -3.85221936
3.9 -3.83580483
4.0 -3.82072758
4.1 -3.80578873
4.2 -3.73994722
4.3 -3.72346894
4.4 -3.70780332
4.5 -3.69287848
4.6 -3.67864836
4.7 -3.66507479

73
H8_cc-pvdz/pes_s0.dat Normal file
View File

@ -0,0 +1,73 @@
1.0 -3.31560583
1.1 -3.67345529
1.2 -3.92108298
1.3 -4.09011419
1.4 -4.20317509
1.5 -4.27558389
1.6 -4.31810857
1.7 -4.33895084
1.75 -4.34312718
1.8 -4.34368537
1.85 -4.34117777
1.9 -4.33608040
1.95 -4.32877849
2.0 -4.31959393
2.05 -4.30880703
2.1 -4.29665591
2.15 -4.28334926
2.2 -4.26906134
2.25 -4.25394848
2.3 -4.23814705
2.4 -4.20494351
2.5 -4.17024740
2.6 -4.13466422
2.7 -4.09866444
2.8 -4.06262311
2.9 -4.02684096
3.0 -3.99154988
3.1 -3.95691223
3.2 -3.92304304
3.3 -3.89003311
3.4 -3.85795288
3.5 -3.82685238
3.6 -3.79676000
3.7 -3.76768987
3.8 -3.73965077
3.9 -3.71266158
4.0 -3.68665704
4.1 -3.66160127
4.2 -3.63752243
4.3 -3.61444808
4.4 -3.59233497
4.5 -3.57119073
4.6 -3.55088759
4.7 -3.53150900
4.8 -3.51301607
4.9 -3.49524299
5.0 -3.47844661
5.1 -3.46230036
5.2 -3.44692498
5.3 -3.43229654
5.4 -3.41837632
5.5 -3.40513915
5.6 -3.39256165
5.7 -3.38062556
5.8 -3.36931093
5.9 -3.35860225
6.0 -3.34849949
6.1 -3.33896696
6.2 -3.32999220
6.3 -3.32156317
6.4 -3.31367071
6.5 -3.30630079
6.6 -3.29943629
6.7 -3.29307305
6.8 -3.28720090
6.9 -3.28181012
7.0 -3.27690651
7.5 -3.26506561
8.0 -3.25977570
8.5 -3.25467323
9.0 -3.24975660
9.5 -3.24509435
10.0 -3.24073465

73
H8_cc-pvdz/pes_s2.dat Normal file
View File

@ -0,0 +1,73 @@
1.0 -3.33916433
1.1 -3.69806627
1.2 -3.94517910
1.3 -4.11364069
1.4 -4.22603903
1.5 -4.29830468
1.6 -4.34058254
1.7 -4.36076353
1.75 -4.36449746
1.8 -4.36472338
1.85 -4.36195570
1.9 -4.35662737
1.95 -4.34910646
2.0 -4.33970798
2.05 -4.32870840
2.1 -4.31635289
2.15 -4.30286027
2.2 -4.28841336
2.25 -4.27316607
2.3 -4.25724727
2.4 -4.22383598
2.5 -4.18897149
2.6 -4.15328886
2.7 -4.11727770
2.8 -4.08133305
2.9 -4.04578344
3.0 -4.01087094
3.1 -3.97672172
3.2 -3.94340320
3.3 -3.91099423
3.4 -3.87958377
3.5 -3.84924415
3.6 -3.82002034
3.7 -3.79194366
3.8 -3.76507981
3.9 -3.73960937
4.0 -3.71559415
4.1 -3.69358428
4.2 -3.67471751
4.3 -3.65884067
4.4 -3.64477913
4.5 -3.63183586
4.6 -3.61982462
4.7 -3.60857329
4.8 -3.59801881
4.9 -3.58802359
5.0 -3.57875128
5.1 -3.56984624
5.2 -3.56158949
5.3 -3.55387426
5.4 -3.54666565
5.5 -3.53993894
5.6 -3.53367596
5.7 -3.52785272
5.8 -3.52245193
5.9 -3.51747414
6.0 -3.51284509
6.1 -3.50861212
6.2 -3.50583654
6.3 -3.50411399
6.4 -3.50256630
6.5 -3.50114580
6.6 -3.49977906
6.7 -3.49851865
6.8 -3.49733661
6.9 -3.49622039
7.0 -3.49516315
7.5 -3.49057868
8.0 -3.48674306
8.5 -3.48338872
9.0 -3.48039705
9.5 -3.47770672
10.0 -3.47527631

11
H8_cc-pvdz/pes_s4.dat Normal file
View File

@ -0,0 +1,11 @@
1.0 -3.44560708
1.1 -3.80696785
1.2 -4.05643154
1.3 -4.22728382
1.4 -4.34191147
1.5 -4.41586547
1.6 -4.46004749
1.7 -4.48233094
1.75 -4.48715045
1.8 -4.48855708
1.85 -4.48703167

13
H8_cc-pvdz/plot_error.gnu
View File

@ -21,7 +21,7 @@ ymin=1.0e-4
ymax=1.0
# VIEW 1
set logscale y
set yrange[1.0e-5:1.0]
set yrange[1.0e-4:1.0]
set format y "10^{%T}"
# VIEW 2
@ -49,6 +49,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance (a_{0})"
set ylabel 'Energy error (Hartree)'
@ -58,15 +59,19 @@ set ylabel 'Energy error (Hartree)'
# SYSTEM DEPENDENT PART:
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo4.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
unset ylabel

11
H8_cc-pvdz/plot_pes.gnu
View File

@ -43,6 +43,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance (a_{0})"
set ylabel 'Energy (Hartree)'
@ -82,15 +83,19 @@ set label 4 'CISDTQ' at 6.0,-3.970 rotate by r(a) center tc ls 3 #font 'Verdana
#set label 20 'FCI' at 8.0,-4.20 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_CISDTQ.dat' w l ls 3 notitle, \
'pes_CISD.dat' w l ls 3 notitle, \
'pes_CISDT.dat' w l ls 3 notitle, \
'pes_CISDTQ.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, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
'pes_CIo2.5.dat' w l ls 5 notitle, \
'pes_CIo3.dat' w l ls 4 notitle, \
'pes_CIo3.5.dat' w l ls 5 notitle, \
'pes_CIo4.dat' w l ls 4 notitle, \
'pes_fci.dat' w l ls 2 notitle
unset label

80
HF_cc-pvdz/fit_eq.sh
View File

@ -6,6 +6,84 @@ fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

68
HF_cc-pvdz/force.gnu Normal file
View File

@ -0,0 +1,68 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'force.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[2.10:2.90]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Force constant (Hartree/{\305}^{2})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
HF_cc-pvdz/force.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot force.gnu
epspdf force.eps
okular force.pdf

82
HF_cc-pvdz/freq.gnu Normal file
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@ -0,0 +1,82 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[4100:4700]
set ytics 100
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
hartree = 4.3597447222071e-18 # joules
bohr = 1./18897161646.321 # m
amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mass1=1.0078250321
mass2=18.9984032
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
HF_cc-pvdz/freq.sh Executable file
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#!/bin/bash
gnuplot freq.gnu
epspdf freq.eps
okular freq.pdf

12
HF_cc-pvdz/pes_fci.dat
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@ -40,15 +40,3 @@
5.0 -100.02701484
5.5 -100.02701394
6.0 -100.02701381
6.5 -99.36398538
7.0 -99.35817127
7.5 -99.35308077
8.0 -99.34863255
8.5 -99.34471208
9.0 -99.34123026
9.5 -99.33811728
10.0 -99.33531742
10.5 -99.33278554
11.0 -99.33048483
11.5 -99.32838502
12.0 -99.32646099

36
HF_cc-pvdz/pes_ooCISDT.dat
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@ -1,18 +1,18 @@
0.5 -99.51220852
0.55 -99.76680730
0.6 -99.93803357
0.65 -100.05238589
0.7 -100.12752355
0.75 -100.17537432
0.8 -100.20412529
0.85 -100.21948164
0.9 -100.22546514
0.95 -100.22493042
1.0 -100.21990882
1.05 -100.21185481
1.1 -100.20181622
1.15 -100.19055305
1.2 -100.17862377
0.5 -99.51269490
0.55 -99.76729711
0.6 -99.93851985
0.65 -100.05287717
0.7 -100.12802196
0.75 -100.17588138
0.8 -100.20464128
0.85 -100.22000548
0.9 -100.22599402
0.95 -100.22545972
1.0 -100.22043473
1.05 -100.21237346
1.1 -100.20232477
1.15 -100.19105246
1.2 -100.17911745
1.25 -100.16644202
1.3 -100.15431411
1.35 -100.14246612
@ -31,12 +31,12 @@
2.5 -100.02778128
2.6 -100.02673305
2.7 -100.02586093
2.8 -100.02489018
2.8 -100.02523615
2.9 -100.02478896
3.0 -100.02446880
3.5 -100.02380441
4.0 -100.02366771
4.5 -100.02364021
5.0 -100.02312692
5.0 -100.02363480
5.5 -100.02363463
6.0 -100.02343374
6.0 -100.02363434

84
HF_cc-pvdz/pes_ooCISDT_1.dat
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@ -1,42 +1,42 @@
0.5 -99.51217173
0.55 -99.76676670
0.6 -99.93797899
0.65 -100.05232239
0.7 -100.12745134
0.75 -100.17529362
0.8 -100.20403649
0.85 -100.21938502
0.9 -100.22536098
0.95 -100.22481830
1.0 -100.21979003
1.05 -100.21173351
1.1 -100.20168986
1.15 -100.19042216
1.2 -100.17848883
1.25 -100.16630013
1.3 -100.15417132
1.35 -100.14231951
1.4 -100.13140113
1.45 -100.12054552
1.5 -100.11032040
1.6 -100.09192834
1.7 -100.07637322
1.8 -100.06359093
1.9 -100.05337998
2.0 -100.04544304
2.1 -100.03942375
2.2 -100.03495027
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2.4 -100.02929924
2.5 -100.02758678
2.6 -100.02635671
2.7 -100.02547555
2.8 -100.02484525
2.9 -100.02439479
3.0 -100.02407281
3.5 -100.02340727
4.0 -100.02327082
4.5 -100.02324369
5.0 -100.02323896
5.5 -100.02323804
6.0 -100.02323775
0.5 -99.51220852
0.55 -99.76680730
0.6 -99.93803357
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0.75 -100.17537432
0.8 -100.20412529
0.85 -100.21948164
0.9 -100.22546514
0.95 -100.22493042
1.0 -100.21990882
1.05 -100.21185481
1.1 -100.20181622
1.15 -100.19055305
1.2 -100.17862377
1.25 -100.16644202
1.3 -100.15431411
1.35 -100.14246612
1.4 -100.13155221
1.45 -100.12070017
1.5 -100.11047834
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1.9 -100.05356120
2.0 -100.04562830
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2.2 -100.03514123
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2.5 -100.02778128
2.6 -100.02673305
2.7 -100.02586093
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2.9 -100.02478896
3.0 -100.02446880
3.5 -100.02380441
4.0 -100.02366771
4.5 -100.02364021
5.0 -100.02363480
5.5 -100.02363463
6.0 -100.02363434

50
HF_cc-pvdz/pes_ooCIo2.5.dat
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@ -1,37 +1,37 @@
0.5 -99.51017843
0.55 -99.76465388
0.6 -99.93576075
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0.8 -100.20139117
0.85 -100.21664723
0.9 -100.22251575
0.95 -100.22182235
1.0 -100.21668778
1.05 -100.20851969
1.1 -100.19836982
1.15 -100.18696689
1.2 -100.17487748
1.25 -100.16252119
1.3 -100.15019021
1.35 -100.13810008
1.4 -100.12641587
1.45 -100.11523691
1.5 -100.10463445
1.6 -100.08519963
0.65 -100.05001799
0.7 -100.12503738
0.75 -100.17277121
0.8 -100.20141478
0.85 -100.21665469
0.9 -100.22251507
0.95 -100.22186088
1.0 -100.21671991
1.05 -100.20854497
1.1 -100.19838000
1.15 -100.18698026
1.2 -100.17489818
1.25 -100.16254053
1.3 -100.15020732
1.35 -100.13811626
1.4 -100.12806988
1.45 -100.11708460
1.5 -100.10672544
1.6 -100.08796122
1.7 -100.07185966
1.8 -100.05459680
1.9 -100.04297212
2.0 -100.03829215
1.8 -100.05844511
1.9 -100.04754304
2.0 -100.03885483
2.1 -100.03209468
2.2 -100.02693959
2.3 -100.02305832
2.4 -100.01516894
2.5 -100.01418225
2.4 -100.02015197
2.5 -100.01797616
2.6 -100.01634246
2.7 -100.01511384
2.8 -100.01329289
2.8 -100.01418436
2.9 -100.01347868
3.0 -100.01293889
3.5 -100.01158797

12
HF_cc-pvdz/pes_ooCIo2.dat
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@ -16,12 +16,12 @@
1.25 -100.16063376
1.3 -100.14810100
1.35 -100.13578471
1.4 -100.12437479
1.45 -100.11282453
1.5 -100.10156295
1.6 -100.08163129
1.7 -100.06375822
1.8 -100.05024702
1.4 -100.12430385
1.45 -100.11291705
1.5 -100.10210110
1.6 -100.08226593
1.7 -100.06494618
1.8 -100.05020228
1.9 -100.03791617
2.0 -100.02785802
2.1 -100.01979127

54
HF_cc-pvdz/pes_s0.dat Normal file
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@ -0,0 +1,54 @@
0.5 -99.37072351
0.55 -99.62328742
0.6 -99.79259484
0.65 -99.90590655
0.7 -99.98067739
0.75 -100.02866041
0.8 -100.05696293
0.85 -100.06985363
0.9 -100.07207183
0.95 -100.06800751
1.0 -100.06010622
1.05 -100.04901705
1.1 -100.03661985
1.15 -100.02390100
1.2 -100.01098812
1.25 -99.99821022
1.3 -99.98581441
1.35 -99.97394090
1.4 -99.96314063
1.45 -99.95247478
1.5 -99.94265388
1.6 -99.92514012
1.7 -99.91032696
1.8 -99.89808877
1.9 -99.88827254
2.0 -99.88058617
2.1 -99.87452891
2.2 -99.86951754
2.3 -99.86509582
2.4 -99.86107011
2.5 -99.85742181
2.6 -99.85416989
2.7 -99.85131336
2.8 -99.84881749
2.9 -99.84664746
3.0 -99.84477852
3.5 -99.83892717
4.0 -99.83682485
4.5 -99.83669146
5.0 -99.83745604
5.5 -99.83846812
6.0 -99.83942547
6.5 -99.84025919
7.0 -99.84097270
7.5 -99.84158057
8.0 -99.84210304
8.5 -99.84256456
9.0 -99.84296828
9.5 -99.84332715
10.0 -99.84364780
10.5 -99.84392395
11.0 -99.84418570
11.5 -99.84442475
12.0 -99.84463551

54
HF_cc-pvdz/pes_s2.dat Normal file
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@ -0,0 +1,54 @@
0.5 -99.39515093
0.55 -99.64741238
0.6 -99.81731374
0.65 -99.93032375
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0.85 -100.09317368
0.9 -100.09834195
0.95 -100.09728291
1.0 -100.09215910
1.05 -100.08513422
1.1 -100.07590732
1.15 -100.06525957
1.2 -100.05412591
1.25 -100.04288607
1.3 -100.03177049
1.35 -100.02066697
1.4 -100.01055594
1.45 -100.00115600
1.5 -99.99209029
1.6 -99.97590636
1.7 -99.96240334
1.8 -99.95147722
1.9 -99.94289244
2.0 -99.93631107
2.1 -99.93133127
2.2 -99.92759463
2.3 -99.92485994
2.4 -99.92293717
2.5 -99.92162472
2.6 -99.92074374
2.7 -99.92015886
2.8 -99.91977714
2.9 -99.91953509
3.0 -99.91938787
3.5 -99.91926443
4.0 -99.91935850
4.5 -99.91941070
5.0 -99.91941457
5.5 -99.91939514
6.0 -99.91937101
6.5 -99.91934739
7.0 -99.91932658
7.5 -99.91930816
8.0 -99.91929094
8.5 -99.91927716
9.0 -99.91926390
9.5 -99.91925191
10.0 -99.91924142
10.5 -99.91923244
11.0 -99.91922283
11.5 -99.91921519
12.0 -99.91920763

54
HF_cc-pvdz/pes_s4.dat Normal file
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@ -0,0 +1,54 @@
0.5 -99.51184514
0.55 -99.76643134
0.6 -99.93762296
0.65 -100.05198190
0.7 -100.12718640
0.75 -100.17515406
0.8 -100.20399214
0.85 -100.21927392
0.9 -100.22505756
0.95 -100.22432249
1.0 -100.21915069
1.05 -100.21097009
1.1 -100.20083702
1.15 -100.18953043
1.2 -100.17759008
1.25 -100.16541979
1.3 -100.15331638
1.35 -100.14147516
1.4 -100.13016821
1.45 -100.11935053
1.5 -100.10915419
1.6 -100.09078203
1.7 -100.07517650
1.8 -100.06226657
1.9 -100.05185708
2.0 -100.04366305
2.1 -100.03733785
2.2 -100.03252069
2.3 -100.02888089
2.4 -100.02614455
2.5 -100.02409378
2.6 -100.02256024
2.7 -100.02141592
2.8 -100.02056305
2.9 -100.01992852
3.0 -100.01945794
3.5 -100.01842862
4.0 -100.01828088
4.5 -100.01839135
5.0 -100.01857349
5.5 -100.01875539
6.0 -100.01891324
6.5 -100.01904537
7.0 -100.01915601
7.5 -100.01924916
8.0 -100.01932841
8.5 -100.01939751
9.0 -100.01945749
9.5 -100.01951031
10.0 -100.01955730
10.5 -100.01959826
11.0 -100.01963599
11.5 -100.01967027
12.0 -100.01970078

54
HF_cc-pvdz/pes_s4.e2.dat
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@ -1,54 +0,0 @@
0.5 -99.50814270
0.55 -99.76254856
0.6 -99.93356150
0.65 -100.04769457
0.7 -100.12260149
0.75 -100.17020832
0.8 -100.19870099
0.85 -100.21378312
0.9 -100.21947421
0.95 -100.21862522
1.0 -100.21326444
1.05 -100.20483997
1.1 -100.19439045
1.15 -100.18266670
1.2 -100.17021618
1.25 -100.15743972
1.3 -100.14463113
1.35 -100.13200299
1.4 -100.11970674
1.45 -100.10784579
1.5 -100.09648892
1.6 -100.07543416
1.7 -100.05667951
1.8 -100.04019983
1.9 -100.02588754
2.0 -100.01358590
2.1 -100.00310338
2.2 -99.99423212
2.3 -99.98675958
2.4 -99.98048569
2.5 -99.97522934
2.6 -99.97083099
2.7 -99.96715541
2.8 -99.96408534
2.9 -99.96152092
3.0 -99.95937931
3.5 -99.95288982
4.0 -99.95016160
4.5 -99.94903415
5.0 -99.94860691
5.5 -99.94845830
6.0 -99.94840252
6.5 -99.94837506
7.0 -99.94835585
7.5 -99.94834017
8.0 -99.94832678
8.5 -99.94831447
9.0 -99.94830399
9.5 -99.94829450
10.0 -99.94828590
10.5 -99.94827668
11.0 -99.94827043
11.5 -99.94826388
12.0 -99.94825766

54
HF_cc-pvdz/pes_s6.e3.dat
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@ -1,54 +0,0 @@
0.5 -99.50950883
0.55 -99.76393796
0.6 -99.93498316
0.65 -100.04915751
0.7 -100.12411393
0.75 -100.17177871
0.8 -100.20033767
0.85 -100.21549464
0.9 -100.22126999
0.95 -100.22051564
1.0 -100.21526198
1.05 -100.20695905
1.1 -100.19664830
1.15 -100.18508383
1.2 -100.17281672
1.25 -100.16025179
1.3 -100.14768699
1.35 -100.13533899
1.4 -100.12336347
1.45 -100.11186814
1.5 -100.10092553
1.6 -100.08085902
1.7 -100.06332039
1.8 -100.04828868
1.9 -100.03563938
2.0 -100.02517474
2.1 -100.01664420
2.2 -100.00976847
2.3 -100.00426782
2.4 -99.99988345
2.5 -99.99639301
2.6 -99.99361178
2.7 -99.99139112
2.8 -99.98961192
2.9 -99.98817986
3.0 -99.98702069
3.5 -99.98367985
4.0 -99.98224723
4.5 -99.98151605
5.0 -99.98108757
5.5 -99.98080286
6.0 -99.98059297
6.5 -99.98042622
7.0 -99.98028830
7.5 -99.98017175
8.0 -99.98007210
8.5 -99.97998525
9.0 -99.97990936
9.5 -99.97984237
10.0 -99.97978284
10.5 -99.97973009
11.0 -99.97968186
11.5 -99.97963823
12.0 -99.97959892

54
HF_cc-pvdz/pes_s8.e4.dat
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@ -1,54 +0,0 @@
0.5 -99.51410816
0.55 -99.76878330
0.6 -99.94007629
0.65 -100.05450145
0.7 -100.12971426
0.75 -100.17764291
0.8 -100.20647470
0.85 -100.22191455
0.9 -100.22798382
0.95 -100.22753585
1.0 -100.22260318
1.05 -100.21463921
1.1 -100.20468956
1.15 -100.19351161
1.2 -100.18166793
1.25 -100.16956394
1.3 -100.15750581
1.35 -100.14571656
1.4 -100.13435740
1.45 -100.12354091
1.5 -100.11334330
1.6 -100.09497207
1.7 -100.07939532
1.8 -100.06655466
1.9 -100.05625660
2.0 -100.04821326
2.1 -100.04207797
2.2 -100.03748729
2.3 -100.03409945
2.4 -100.03162058
2.5 -100.02981537
2.6 -100.02850353
2.7 -100.02755137
2.8 -100.02685995
2.9 -100.02635711
3.0 -100.02599054
3.5 -100.02518654
4.0 -100.02499477
4.5 -100.02495094
5.0 -100.02494673
5.5 -100.02495222
6.0 -100.02495925
6.5 -100.02496569
7.0 -100.02497123
7.5 -100.02497599
8.0 -100.02498015
8.5 -100.02498370
9.0 -100.02498682
9.5 -100.02498955
10.0 -100.02499207
10.5 -100.02499424
11.0 -100.02499629
11.5 -100.02499809
12.0 -100.02499978

6
HF_cc-pvdz/plot_error.gnu
View File

@ -48,6 +48,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy error (Hartree)'
@ -57,8 +58,11 @@ set ylabel 'Energy error (Hartree)'
# SYSTEM DEPENDENT PART:
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

8
HF_cc-pvdz/plot_pes.gnu
View File

@ -46,6 +46,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
@ -91,6 +92,9 @@ set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,
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_s0.dat' w l ls 8 notitle, \
'pes_s2.dat' w l ls 8 notitle, \
'pes_s4.dat' w l ls 8 notitle, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
@ -108,8 +112,8 @@ fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
set label 2 'ooCISD' at 5.0,-99.951 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
#set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b

89
LiH_cc-pvdz/pes_s4.e2.dat
View File

@ -1,89 +0,0 @@
0.7 -7.65315771
0.75 -7.72115671
0.8 -7.77760216
0.85 -7.82437794
0.9 -7.86302833
0.95 -7.89483292
1.0 -7.92086246
1.05 -7.94202470
1.1 -7.95910305
1.15 -7.97278503
1.2 -7.98367486
1.25 -7.99229015
1.3 -7.99905326
1.35 -8.00429213
1.4 -8.00825577
1.45 -8.01113690
1.5 -8.01309168
1.55 -8.01425218
1.6 -8.01473289
1.65 -8.01463384
1.7 -8.01404255
1.75 -8.01303544
1.8 -8.01167912
1.85 -8.01003161
1.9 -8.00814338
1.95 -8.00605834
2.0 -8.00381469
2.05 -8.00144566
2.1 -7.99898015
2.15 -7.99644333
2.2 -7.99385713
2.25 -7.99124066
2.3 -7.98861057
2.35 -7.98598144
2.4 -7.98336601
2.45 -7.98077543
2.5 -7.97821949
2.55 -7.97570678
2.6 -7.97324487
2.65 -7.97084040
2.7 -7.96849926
2.75 -7.96622658
2.8 -7.96402689
2.85 -7.96190412
2.9 -7.95986165
2.95 -7.95790236
3.0 -7.95602860
3.1 -7.95254449
3.2 -7.94941781
3.3 -7.94664839
3.4 -7.94422735
3.5 -7.94213758
3.6 -7.94035492
3.7 -7.93885029
3.8 -7.93759174
3.9 -7.93654690
4.0 -7.93568460
4.1 -7.93497620
4.2 -7.93439615
4.3 -7.93392236
4.4 -7.93353598
4.5 -7.93322120
4.6 -7.93296491
4.7 -7.93275626
4.8 -7.93258640
4.9 -7.93244807
5.0 -7.93233539
5.1 -7.93224354
5.2 -7.93216864
5.3 -7.93210754
5.4 -7.93205763
5.5 -7.93201685
5.6 -7.93198351
5.7 -7.93195621
5.8 -7.93193383
5.9 -7.93191546
6.0 -7.93190036
6.5 -7.93185628
7.0 -7.93183850
7.5 -7.93183069
8.0 -7.93182699
8.5 -7.93182512
9.0 -7.93182411
9.5 -7.93182353
10.0 -7.93182315
10.5 -7.93182287
11.0 -7.93182264
11.5 -7.93182245
12.0 -7.93182228

89
LiH_cc-pvdz/pes_s6.e3.dat
View File

@ -1,89 +0,0 @@
0.7 -7.65328457
0.75 -7.72126544
0.8 -7.77769595
0.85 -7.82445902
0.9 -7.86309843
0.95 -7.89489340
1.0 -7.92091443
1.05 -7.94206909
1.1 -7.95914069
1.15 -7.97281669
1.2 -7.98370133
1.25 -7.99231226
1.3 -7.99907185
1.35 -8.00430805
1.4 -8.00826975
1.45 -8.01114953
1.5 -8.01310340
1.55 -8.01426332
1.6 -8.01474364
1.65 -8.01464435
1.7 -8.01405292
1.75 -8.01304574
1.8 -8.01168941
1.85 -8.01004192
1.9 -8.00815375
1.95 -8.00606881
2.0 -8.00382528
2.05 -8.00145641
2.1 -7.99899108
2.15 -7.99645449
2.2 -7.99386854
2.25 -7.99125236
2.3 -7.98862261
2.35 -7.98599386
2.4 -7.98337885
2.45 -7.98078874
2.5 -7.97823332
2.55 -7.97572118
2.6 -7.97325991
2.65 -7.97085614
2.7 -7.96851576
2.75 -7.96624392
2.8 -7.96404514
2.85 -7.96192336
2.9 -7.95988197
2.95 -7.95792383
3.0 -7.95605130
3.1 -7.95256991
3.2 -7.94944625
3.3 -7.94668009
3.4 -7.94426249
3.5 -7.94217622
3.6 -7.94039705
3.7 -7.93889576
3.8 -7.93764037
3.9 -7.93659843
4.0 -7.93573875
4.1 -7.93503268
4.2 -7.93445469
4.3 -7.93398269
4.4 -7.93359786
4.5 -7.93328440
4.6 -7.93302922
4.7 -7.93282153
4.8 -7.93265246
4.9 -7.93251481
5.0 -7.93240268
5.1 -7.93231129
5.2 -7.93223678
5.3 -7.93217597
5.4 -7.93212632
5.5 -7.93208574
5.6 -7.93205254
5.7 -7.93202536
5.8 -7.93200308
5.9 -7.93198478
6.0 -7.93196974
6.5 -7.93192575
7.0 -7.93190797
7.5 -7.93190019
8.0 -7.93189655
8.5 -7.93189478
9.0 -7.93189389
9.5 -7.93189342
10.0 -7.93189315
10.5 -7.93189297
11.0 -7.93189284
11.5 -7.93189274
12.0 -7.93189265

89
LiH_cc-pvdz/pes_s8.e4.dat
View File

@ -1,89 +0,0 @@
0.7 -7.65350356
0.75 -7.72146640
0.8 -7.77788238
0.85 -7.82463256
0.9 -7.86325930
0.95 -7.89504074
1.0 -7.92104657
1.05 -7.94218402
1.1 -7.95923672
1.15 -7.97289318
1.2 -7.98375921
1.25 -7.99235399
1.3 -7.99910085
1.35 -8.00432783
1.4 -8.00828333
1.45 -8.01115915
1.5 -8.01311056
1.55 -8.01426896
1.6 -8.01474836
1.65 -8.01464851
1.7 -8.01405674
1.75 -8.01304935
1.8 -8.01169291
1.85 -8.01004537
1.9 -8.00815718
1.95 -8.00607225
2.0 -8.00382876
2.05 -8.00145992
2.1 -7.99899466
2.15 -7.99645814
2.2 -7.99387227
2.25 -7.99125618
2.3 -7.98862654
2.35 -7.98599791
2.4 -7.98338303
2.45 -7.98079306
2.5 -7.97823780
2.55 -7.97572584
2.6 -7.97326475
2.65 -7.97086119
2.7 -7.96852102
2.75 -7.96624942
2.8 -7.96405089
2.85 -7.96192938
2.9 -7.95988827
2.95 -7.95793043
3.0 -7.95605822
3.1 -7.95257752
3.2 -7.94945459
3.3 -7.94668923
3.4 -7.94427246
3.5 -7.94218703
3.6 -7.94040870
3.7 -7.93890823
3.8 -7.93765363
3.9 -7.93661245
4.0 -7.93575349
4.1 -7.93504807
4.2 -7.93447071
4.3 -7.93399928
4.4 -7.93361497
4.5 -7.93330200
4.6 -7.93304726
4.7 -7.93283997
4.8 -7.93267127
4.9 -7.93253395
5.0 -7.93242212
5.1 -7.93233102
5.2 -7.93225675
5.3 -7.93219617
5.4 -7.93214673
5.5 -7.93210634
5.6 -7.93207332
5.7 -7.93204630
5.8 -7.93202416
5.9 -7.93200600
6.0 -7.93199108
6.5 -7.93194757
7.0 -7.93193013
7.5 -7.93192259
8.0 -7.93191913
8.5 -7.93191751
9.0 -7.93191674
9.5 -7.93191638
10.0 -7.93191620
10.5 -7.93191611
11.0 -7.93191606
11.5 -7.93191602
12.0 -7.93191600

80
N2_cc-pvdz/fit_eq.sh
View File

@ -6,6 +6,84 @@ fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

68
N2_cc-pvdz/force.gnu Normal file
View File

@ -0,0 +1,68 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'force.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[5.00:7.50]
set ytics 0.50
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Force constant (Hartree/{\305}^{2})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
N2_cc-pvdz/force.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot force.gnu
epspdf force.eps
okular force.pdf

82
N2_cc-pvdz/freq.gnu Normal file
View File

@ -0,0 +1,82 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[2300:2800]
set ytics 100
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set xlabel 'Computational scaling'
set ylabel "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
hartree = 4.3597447222071e-18 # joules
bohr = 1./18897161646.321 # m
amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mass1=14.003074
mass2=14.003074
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
N2_cc-pvdz/freq.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot freq.gnu
epspdf freq.eps
okular freq.pdf

39
N2_cc-pvdz/pes_ooCIo2_0.dat Normal file
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39
N2_cc-pvdz/pes_s0.dat Normal file
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39
N2_cc-pvdz/pes_s10.e5.dat
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39
N2_cc-pvdz/pes_s2.dat Normal file
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4
N2_cc-pvdz/pes_s4.dat Normal file
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