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added data for F2/N2 in avdz and avtz

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This commit is contained in:
Emmanuel Giner 2019-10-01 19:13:31 +02:00
parent 078c499730
commit f5939706f9
123 changed files with 16849 additions and 757 deletions
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2
Data/H10/H2_dz_LDA.eps
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Data/H10/H2_dz_PBE.eps
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Data/H10/H2_dz_PBE_on_top.eps
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Data/H10/H2_dz_PBE_on_top_den.eps
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2
Data/H10/H2_dz_PBE_on_top_den_vs_exact.eps
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2
Data/H10/H2_tz_LDA.eps
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Data/H10/H2_tz_PBE.eps
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2
Data/H10/H2_tz_PBE_on_top.eps
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2
Data/H10/H2_tz_PBE_on_top_den.eps
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2
Data/H10/H2_tz_PBE_on_top_den_vs_exact.eps
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2
Data/H10/plot_data.sh
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@ -10,7 +10,7 @@ echo data_${atom}10_v${basis}_cas1010
FCI_PBE=-4.992784034175441
FCI_PBEont=-4.992784034175441
FCI_PBEontden=-4.992784034175441
# TZ
## TZ
FCI=-4.998098113018433
FCI_LDA=-4.998098113018433
FCI_PBE=-4.998098113018433

26
Data/H10/plot_data_truncated.sh
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@ -1,10 +1,10 @@
#!/bin/bash
basis=dz
atom=N
echo data_${atom}2_av${basis}_cas66_truncated
atom=H
echo data_${atom}10_v${basis}_cas1010_truncated
ls data_${atom}2_av${basis}_cas66_truncated
ls data_${atom}10_v${basis}_cas1010_truncated
CAS=-108.77974145822795
CAS_LDA=-108.91410109542795
@ -22,31 +22,31 @@ ls data_${atom}2_av${basis}_cas66_truncated
exact=-109.1698
cat <<EOF > plot_truncated.plt
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", $CAS_LDA w l lw 3 title "2*(CAS ${atom} + LDA)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", $CAS_LDA w l lw 3 title "2*(CAS ${atom} + LDA)", 'exact-${atom}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_LDA_truncated.eps"
set output "${atom}10_${basis}_LDA_truncated.eps"
replot
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", $CAS_PBE w l lw 3 title "2*(CAS ${atom} + PBE)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", $CAS_PBE w l lw 3 title "2*(CAS ${atom} + PBE)", 'exact-${atom}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_truncated.eps"
set output "${atom}10_${basis}_PBE_truncated.eps"
replot
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", $CAS_PBEot w l lw 3 title "2*(CAS ${atom} + PBE on top)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", $CAS_PBEot w l lw 3 title "2*(CAS ${atom} + PBE on top)", 'exact-${atom}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_on_top_truncated.eps"
set output "${atom}10_${basis}_PBE_on_top_truncated.eps"
replot
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", $CAS_PBEotden w l lw 3 title "2*(CAS ${atom} + PBE on top)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", $CAS_PBEotden w l lw 3 title "2*(CAS ${atom} + PBE on top)", 'exact-${atom}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_on_top_den_truncated.eps"
set output "${atom}10_${basis}_PBE_on_top_den_truncated.eps"
replot
set yrange [:0.1]
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:(\$2 - $CAS) w l lw 3 title "CAS $basis", "" u 1:(\$2+\$6 -$CAS_PBEotden ) w l lw 3 title "CAS $basis +PBE on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:(\$2 - $CAS) w l lw 3 title "CAS $basis", "" u 1:(\$2+\$6 -$CAS_PBEotden ) w l lw 3 title "CAS $basis +PBE on top / density" , 'exact-${atom}10' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}10' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
set term eps
set output "${atom}2_${basis}_PBE_on_top_den_vs_exact_truncated.eps"
set output "${atom}10_${basis}_PBE_on_top_den_vs_exact_truncated.eps"
replot

44
Data/N2/N2_dz_LDA.eps
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@ -1,6 +1,6 @@
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176
Data/N2/N2_dz_PBE.eps
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Data/N2/N2_dz_PBE_on_top.eps
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@ -611,38 +613,27 @@ ET
q 1 0 0 -1 0 216 cm
310.852 37.699 m 334.949 37.699 l S Q
q 1 0 0 -1 0 216 cm
58.898 42.648 m 61.949 87.398 l 64.949 118.551 l 67.949 139.648 l 70.949
153.398 l 74 161.699 l 77 166.148 l 80 167.75 l 83 167.398 l 86.051 165.699
l 89.051 163.148 l 92.051 160 l 95.051 156.602 l 98.102 153.102 l 101.102
149.602 l 104.102 146.199 l 107.102 142.949 l 110.148 139.949 l 113.148
137.148 l 116.148 134.648 l 119.199 132.398 l 122.199 130.398 l 125.199
128.699 l 128.199 127.25 l 131.25 126 l 134.25 125 l 137.25 124.199 l 140.25
123.5 l 143.301 123 l 146.301 122.551 l 152.301 121.949 l 155.352 121.75
l 158.352 121.602 l 161.352 121.398 l 164.352 121.301 l 167.398 121.199
l 170.398 121.148 l 173.398 121.051 l 176.398 121 l 179.449 120.949 l 182.449
120.898 l 185.449 120.898 l 188.449 120.852 l 191.5 120.801 l 194.5 120.801
l S Q
58.898 43.602 m 61.949 88.25 l 64.949 119.352 l 67.949 140.398 l 70.949
154.102 l 74 162.398 l 77 166.75 l 80 168.352 l 83 168 l 86.051 166.301
l 89.051 163.699 l 92.051 160.551 l 95.051 157.148 l 98.102 153.602 l 101.102
150.102 l 104.102 146.648 l 107.102 143.398 l 110.148 140.398 l 113.148
137.602 l 116.148 135.051 l 119.199 132.801 l 122.199 130.801 l 125.199
129.102 l 128.199 127.602 l 131.25 126.352 l 134.25 125.352 l 137.25 124.5
l 140.25 123.852 l 143.301 123.301 l 146.301 122.898 l 149.301 122.551
l 152.301 122.25 l 155.352 122.051 l 158.352 121.898 l 161.352 121.699 l
164.352 121.602 l 167.398 121.5 l 170.398 121.449 l 173.398 121.352 l 176.398
121.301 l 179.449 121.25 l 182.449 121.199 l 185.449 121.199 l 188.449
121.148 l 191.5 121.102 l 194.5 121.102 l S Q
0 g
BT
8 0 0 8 176.890625 166 Tm
8 0 0 8 257.273438 166 Tm
/f-0-0 1 Tf
(2*\(FCI N + PBE on top / density\))Tj
(Exact spline)Tj
ET
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
310.852 47 m 334.949 47 l S Q
q 1 0 0 -1 0 216 cm
58.898 120.551 m 332.602 120.551 l S Q
0 g
BT
8 0 0 8 257.273438 156.699219 Tm
/f-0-0 1 Tf
(Exact spline)Tj
ET
0.941176 0.894118 0.258824 rg
q 1 0 0 -1 0 216 cm
310.852 56.301 m 334.949 56.301 l S Q
q 1 0 0 -1 0 216 cm
64.75 144 m 67.449 161.699 l 70.148 175.301 l 72.852 182.949 l 75.551 186.852
l 78.25 188.75 l 81 189 l 83.699 187.852 l 86.398 185.898 l 89.102 183.398
l 91.801 180.602 l 94.5 177.5 l 97.199 174.352 l 99.898 171.199 l 102.602
@ -674,191 +665,164 @@ q 13 5 340 204 rectclip q
0 j
[] 0.0 d
3.8 M q 1 0 0 -1 0 216 cm
38.75 197.898 m 42.449 197.898 l S Q
43.852 197.898 m 47.551 197.898 l S Q
q 1 0 0 -1 0 216 cm
345.148 197.898 m 341.449 197.898 l S Q
BT
8 0 0 8 18.015625 15.097656 Tm
8 0 0 8 12.9375 15.097656 Tm
/f-0-0 1 Tf
(-0.4)Tj
(-109.6)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 179.199 m 42.449 179.199 l S Q
43.852 171.148 m 47.551 171.148 l S Q
q 1 0 0 -1 0 216 cm
345.148 179.199 m 341.449 179.199 l S Q
345.148 171.148 m 341.449 171.148 l S Q
BT
8 0 0 8 12.925781 33.800781 Tm
8 0 0 8 12.9375 41.847656 Tm
/f-0-0 1 Tf
(-0.35)Tj
(-109.4)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 160.449 m 42.449 160.449 l S Q
43.852 144.449 m 47.551 144.449 l S Q
q 1 0 0 -1 0 216 cm
345.148 160.449 m 341.449 160.449 l S Q
345.148 144.449 m 341.449 144.449 l S Q
BT
8 0 0 8 18.015625 52.550781 Tm
8 0 0 8 12.9375 68.550781 Tm
/f-0-0 1 Tf
(-0.3)Tj
(-109.2)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 141.75 m 42.449 141.75 l S Q
43.852 117.699 m 47.551 117.699 l S Q
q 1 0 0 -1 0 216 cm
345.148 141.75 m 341.449 141.75 l S Q
345.148 117.699 m 341.449 117.699 l S Q
BT
8 0 0 8 12.925781 71.25 Tm
8 0 0 8 20.570312 95.300781 Tm
/f-0-0 1 Tf
(-0.25)Tj
(-109)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 123.051 m 42.449 123.051 l S Q
43.852 90.949 m 47.551 90.949 l S Q
q 1 0 0 -1 0 216 cm
345.148 123.051 m 341.449 123.051 l S Q
345.148 90.949 m 341.449 90.949 l S Q
BT
8 0 0 8 18.015625 89.949219 Tm
8 0 0 8 12.9375 122.050781 Tm
/f-0-0 1 Tf
(-0.2)Tj
(-108.8)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 104.352 m 42.449 104.352 l S Q
43.852 64.199 m 47.551 64.199 l S Q
q 1 0 0 -1 0 216 cm
345.148 104.352 m 341.449 104.352 l S Q
345.148 64.199 m 341.449 64.199 l S Q
BT
8 0 0 8 12.925781 108.648438 Tm
8 0 0 8 12.9375 148.800781 Tm
/f-0-0 1 Tf
(-0.15)Tj
(-108.6)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 85.602 m 42.449 85.602 l S Q
43.852 37.5 m 47.551 37.5 l S Q
q 1 0 0 -1 0 216 cm
345.148 85.602 m 341.449 85.602 l S Q
345.148 37.5 m 341.449 37.5 l S Q
BT
8 0 0 8 18.015625 127.398438 Tm
8 0 0 8 12.9375 175.5 Tm
/f-0-0 1 Tf
(-0.1)Tj
(-108.4)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 66.898 m 42.449 66.898 l S Q
q 1 0 0 -1 0 216 cm
345.148 66.898 m 341.449 66.898 l S Q
BT
8 0 0 8 12.925781 146.097656 Tm
/f-0-0 1 Tf
(-0.05)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 48.199 m 42.449 48.199 l S Q
q 1 0 0 -1 0 216 cm
345.148 48.199 m 341.449 48.199 l S Q
BT
8 0 0 8 25.992188 164.800781 Tm
/f-0-0 1 Tf
( 0)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 29.449 m 42.449 29.449 l S Q
q 1 0 0 -1 0 216 cm
345.148 29.449 m 341.449 29.449 l S Q
BT
8 0 0 8 13.269531 183.550781 Tm
/f-0-0 1 Tf
( 0.05)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 10.75 m 42.449 10.75 l S Q
43.852 10.75 m 47.551 10.75 l S Q
q 1 0 0 -1 0 216 cm
345.148 10.75 m 341.449 10.75 l S Q
BT
8 0 0 8 18.359375 202.25 Tm
8 0 0 8 12.9375 202.25 Tm
/f-0-0 1 Tf
( 0.1)Tj
(-108.2)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 197.898 m 38.75 194.199 l S Q
43.852 197.898 m 43.852 194.199 l S Q
q 1 0 0 -1 0 216 cm
38.75 10.75 m 38.75 14.449 l S Q
43.852 10.75 m 43.852 14.449 l S Q
BT
8 0 0 8 31.09375 5.800781 Tm
8 0 0 8 36.191406 5.800781 Tm
/f-0-0 1 Tf
( 0.5)Tj
ET
q 1 0 0 -1 0 216 cm
69.398 197.898 m 69.398 194.199 l S Q
74 197.898 m 74 194.199 l S Q
q 1 0 0 -1 0 216 cm
69.398 10.75 m 69.398 14.449 l S Q
74 10.75 m 74 14.449 l S Q
BT
8 0 0 8 65.558594 5.800781 Tm
8 0 0 8 70.160156 5.800781 Tm
/f-0-0 1 Tf
( 1)Tj
ET
q 1 0 0 -1 0 216 cm
100.051 197.898 m 100.051 194.199 l S Q
104.102 197.898 m 104.102 194.199 l S Q
q 1 0 0 -1 0 216 cm
100.051 10.75 m 100.051 14.449 l S Q
104.102 10.75 m 104.102 14.449 l S Q
BT
8 0 0 8 92.390625 5.800781 Tm
8 0 0 8 96.441406 5.800781 Tm
/f-0-0 1 Tf
( 1.5)Tj
ET
q 1 0 0 -1 0 216 cm
130.648 197.898 m 130.648 194.199 l S Q
134.25 197.898 m 134.25 194.199 l S Q
q 1 0 0 -1 0 216 cm
130.648 10.75 m 130.648 14.449 l S Q
134.25 10.75 m 134.25 14.449 l S Q
BT
8 0 0 8 126.808594 5.800781 Tm
8 0 0 8 130.410156 5.800781 Tm
/f-0-0 1 Tf
( 2)Tj
ET
q 1 0 0 -1 0 216 cm
161.301 197.898 m 161.301 194.199 l S Q
164.352 197.898 m 164.352 194.199 l S Q
q 1 0 0 -1 0 216 cm
161.301 10.75 m 161.301 14.449 l S Q
164.352 10.75 m 164.352 14.449 l S Q
BT
8 0 0 8 153.640625 5.800781 Tm
8 0 0 8 156.691406 5.800781 Tm
/f-0-0 1 Tf
( 2.5)Tj
ET
q 1 0 0 -1 0 216 cm
191.949 197.898 m 191.949 194.199 l S Q
194.5 197.898 m 194.5 194.199 l S Q
q 1 0 0 -1 0 216 cm
191.949 10.75 m 191.949 14.449 l S Q
194.5 10.75 m 194.5 14.449 l S Q
BT
8 0 0 8 188.109375 5.800781 Tm
8 0 0 8 190.660156 5.800781 Tm
/f-0-0 1 Tf
( 3)Tj
ET
q 1 0 0 -1 0 216 cm
222.602 197.898 m 222.602 194.199 l S Q
224.648 197.898 m 224.648 194.199 l S Q
q 1 0 0 -1 0 216 cm
222.602 10.75 m 222.602 14.449 l S Q
224.648 10.75 m 224.648 14.449 l S Q
BT
8 0 0 8 214.941406 5.800781 Tm
8 0 0 8 216.992188 5.800781 Tm
/f-0-0 1 Tf
( 3.5)Tj
ET
q 1 0 0 -1 0 216 cm
253.25 197.898 m 253.25 194.199 l S Q
254.75 197.898 m 254.75 194.199 l S Q
q 1 0 0 -1 0 216 cm
253.25 10.75 m 253.25 14.449 l S Q
254.75 10.75 m 254.75 14.449 l S Q
BT
8 0 0 8 249.410156 5.800781 Tm
8 0 0 8 250.910156 5.800781 Tm
/f-0-0 1 Tf
( 4)Tj
ET
q 1 0 0 -1 0 216 cm
283.852 197.898 m 283.852 194.199 l S Q
284.898 197.898 m 284.898 194.199 l S Q
q 1 0 0 -1 0 216 cm
283.852 10.75 m 283.852 14.449 l S Q
284.898 10.75 m 284.898 14.449 l S Q
BT
8 0 0 8 276.191406 5.800781 Tm
8 0 0 8 277.242188 5.800781 Tm
/f-0-0 1 Tf
( 4.5)Tj
ET
q 1 0 0 -1 0 216 cm
314.5 197.898 m 314.5 194.199 l S Q
315 197.898 m 315 194.199 l S Q
q 1 0 0 -1 0 216 cm
314.5 10.75 m 314.5 14.449 l S Q
315 10.75 m 315 14.449 l S Q
BT
8 0 0 8 310.660156 5.800781 Tm
8 0 0 8 311.160156 5.800781 Tm
/f-0-0 1 Tf
( 5)Tj
ET
@ -872,7 +836,7 @@ BT
( 5.5)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 10.75 306.398 187.148 re S Q
43.852 10.75 301.297 187.148 re S Q
BT
8 0 0 8 281.359375 193.898438 Tm
/f-0-0 1 Tf
@ -883,88 +847,76 @@ ET
q 1 0 0 -1 0 216 cm
310.852 19.102 m 334.949 19.102 l S Q
q 1 0 0 -1 0 216 cm
59.648 10.75 m 60.199 25.898 l 63.25 86.199 l 66.352 125.75 l 69.398 150.102
l 72.449 163.398 l 75.5 168.75 l 78.602 168.551 l 81.648 164.551 l 84.699
158 l 87.75 149.852 l 90.852 140.852 l 93.898 131.5 l 96.949 122.199 l
100.051 113.199 l 103.102 104.699 l 106.148 96.75 l 109.199 89.551 l 112.301
83.051 l 115.352 77.301 l 118.398 72.301 l 121.5 68.051 l 124.551 64.398
l 127.602 61.398 l 130.648 58.949 l 133.75 56.949 l 136.801 55.398 l 139.852
54.102 l 142.949 53.148 l 146 52.301 l 149.051 51.699 l 152.102 51.148
l 155.199 50.801 l 158.25 50.398 l 164.352 49.898 l 167.449 49.699 l 170.5
49.551 l 173.551 49.398 l 176.648 49.301 l 179.699 49.199 l 182.75 49.102
l 185.801 49.051 l 188.898 48.949 l 191.949 48.898 l S Q
58.898 29.398 m 61.949 74.648 l 64.949 106.25 l 67.949 127.801 l 70.949
141.898 l 74 150.602 l 77 155.352 l 80 157.25 l 83 157.199 l 86.051 155.75
l 89.051 153.398 l 92.051 150.5 l 95.051 147.301 l 98.102 143.949 l 101.102
140.648 l 104.102 137.449 l 107.102 134.398 l 110.148 131.551 l 113.148
129 l 116.148 126.648 l 119.199 124.602 l 122.199 122.801 l 125.199 121.301
l 128.199 120 l 131.25 118.949 l 134.25 118.051 l 137.25 117.352 l 140.25
116.801 l 143.301 116.301 l 146.301 115.949 l 152.301 115.449 l 155.352
115.25 l 158.352 115.148 l 161.352 115 l 164.352 114.898 l 167.398 114.801
l 176.398 114.648 l 179.449 114.602 l 182.449 114.551 l 185.449 114.551
l 188.449 114.5 l 191.5 114.449 l 194.5 114.449 l S Q
0 g
BT
8 0 0 8 194.015625 184.597656 Tm
8 0 0 8 275.5625 184.597656 Tm
/f-0-0 1 Tf
(FCI dz+PBE on top / density)Tj
(2*N FCI)Tj
ET
0 0.619608 0.45098 rg
q 1 0 0 -1 0 216 cm
310.852 28.398 m 334.949 28.398 l S Q
q 1 0 0 -1 0 216 cm
59.102 10.75 m 60.199 42.648 l 63.25 101.75 l 66.352 140.199 l 69.398 163.5
l 72.449 175.852 l 75.5 180.398 l 78.602 179.449 l 81.648 174.699 l 84.699
167.5 l 87.75 158.75 l 90.852 149.199 l 93.898 139.352 l 96.949 129.5 l
100.051 120 l 103.102 110.949 l 106.148 102.551 l 109.199 94.75 l 112.301
87.699 l 115.352 81.398 l 118.398 75.852 l 121.5 71.102 l 124.551 66.949
l 127.602 63.551 l 130.648 60.699 l 133.75 58.398 l 136.801 56.551 l 139.852
55.051 l 142.949 53.898 l 146 52.949 l 149.051 52.199 l 152.102 51.551
l 155.199 51.102 l 158.25 50.699 l 161.301 50.398 l 164.352 50.102 l 167.449
49.898 l 170.5 49.699 l 173.551 49.551 l 176.648 49.398 l 179.699 49.25
l 182.75 49.199 l 185.801 49.102 l 188.898 49 l 191.949 48.949 l S Q
58.898 114.199 m 332.602 114.199 l S Q
0 g
BT
8 0 0 8 257.273438 175.300781 Tm
8 0 0 8 196.277344 175.300781 Tm
/f-0-0 1 Tf
(Exact spline)Tj
[(FCI dz+L)133(YP on top / density)]TJ
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
310.852 37.699 m 334.949 37.699 l S Q
q 1 0 0 -1 0 216 cm
60 58.25 m 62.75 107.801 l 65.5 145.949 l 68.25 167.301 l 71 178.301 l
73.75 183.648 l 76.5 184.199 l 79.25 181.051 l 82 175.551 l 84.75 168.648
l 87.5 160.699 l 90.25 152.148 l 93 143.25 l 95.75 134.398 l 98.5 125.949
l 101.25 118.051 l 104 110.75 l 106.75 104 l 109.5 97.75 l 112.25 92.102
l 115 86.898 l 117.801 82.25 l 120.551 78.102 l 123.301 74.398 l 126.051
71.199 l 128.801 68.398 l 131.551 65.898 l 134.301 63.75 l 137.051 61.898
l 139.801 60.199 l 142.551 58.75 l 145.301 57.449 l 148.051 56.301 l 150.801
55.352 l 153.551 54.5 l 156.301 53.75 l 159.051 53.102 l 161.801 52.551
l 164.551 52.102 l 167.301 51.699 l 170.051 51.301 l 172.801 51 l 175.551
50.648 l 183.801 49.898 l 189.301 49.5 l 192.051 49.352 l 194.801 49.199
l 197.551 49.051 l 200.301 48.949 l 203.051 48.852 l 208.551 48.648 l 211.352
48.602 l 216.852 48.5 l 219.602 48.5 l 222.352 48.449 l 227.852 48.449
l 230.602 48.398 l 244.352 48.398 l 247.102 48.352 l 263.602 48.352 l 266.352
48.301 l 282.852 48.301 l 285.602 48.25 l 307.648 48.25 l 310.398 48.199
l 332.398 48.199 l S Q
58.898 51 m 61.949 94.852 l 64.949 125.301 l 67.949 145.75 l 70.949 158.949
l 74 166.852 l 77 170.898 l 80 172.25 l 83 171.648 l 86.051 169.75 l 89.051
167.051 l 92.051 163.75 l 95.051 160.25 l 98.102 156.602 l 101.102 153
l 104.102 149.5 l 107.102 146.199 l 110.148 143.051 l 113.148 140.199 l
116.148 137.602 l 119.199 135.25 l 122.199 133.148 l 125.199 131.352 l 128.199
129.801 l 131.25 128.5 l 134.25 127.398 l 137.25 126.551 l 140.25 125.801
l 143.301 125.25 l 146.301 124.801 l 149.301 124.449 l 152.301 124.148
l 155.352 123.898 l 158.352 123.75 l 161.352 123.551 l 164.352 123.5 l 167.398
123.398 l 170.398 123.898 l 173.398 123.25 l 176.398 126 l 179.449 123.102
l 182.449 123.301 l 185.449 123.199 l 188.449 123.199 l 191.5 123.102 l
194.5 123.648 l S Q
0 g
BT
8 0 0 8 257.273438 166 Tm
/f-0-0 1 Tf
(Exact spline)Tj
ET
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
310.852 47 m 334.949 47 l S Q
q 1 0 0 -1 0 216 cm
64.75 144 m 67.449 161.699 l 70.148 175.301 l 72.852 182.949 l 75.551 186.852
l 78.25 188.75 l 81 189 l 83.699 187.852 l 86.398 185.898 l 89.102 183.398
l 91.801 180.602 l 94.5 177.5 l 97.199 174.352 l 99.898 171.199 l 102.602
168.148 l 105.352 165.352 l 108.051 162.75 l 110.75 160.301 l 113.449 158.102
l 116.148 156.051 l 118.852 154.199 l 121.551 152.551 l 124.25 151.051
l 126.949 149.75 l 129.699 148.602 l 132.398 147.602 l 135.102 146.75 l
137.801 145.949 l 140.5 145.301 l 143.199 144.699 l 145.898 144.148 l 148.602
143.699 l 151.301 143.301 l 154.051 142.949 l 156.75 142.648 l 162.148
142.148 l 164.852 141.949 l 167.551 141.801 l 170.25 141.648 l 172.949 141.5
l 175.648 141.398 l 178.398 141.301 l 181.102 141.199 l 183.801 141.102
l 186.5 141 l 189.199 140.949 l 191.898 140.852 l 194.602 140.801 l 200
140.699 l 202.75 140.648 l 205.449 140.602 l 208.148 140.602 l 210.852
140.551 l 216.25 140.551 l 218.949 140.5 l 232.5 140.5 l 235.199 140.449
l 286.602 140.449 l 289.301 140.398 l 332.602 140.398 l S Q
0 g
0.25 w
q 1 0 0 -1 0 216 cm
58.5 56.75 3 3 re S Q
q 1 0 0 -1 0 216 cm
63.352 137.199 3 3 re S Q
q 1 0 0 -1 0 216 cm
68.199 172.5 3 3 re S Q
q 1 0 0 -1 0 216 cm
73.898 183 3 3 re S Q
q 1 0 0 -1 0 216 cm
79.551 176.102 3 3 re S Q
q 1 0 0 -1 0 216 cm
95.801 128.148 3 3 re S Q
q 1 0 0 -1 0 216 cm
120.102 75.102 3 3 re S Q
q 1 0 0 -1 0 216 cm
136.301 59.898 3 3 re S Q
q 1 0 0 -1 0 216 cm
168.75 49.801 3 3 re S Q
q 1 0 0 -1 0 216 cm
233.602 46.898 3 3 re S Q
q 1 0 0 -1 0 216 cm
330.898 46.699 3 3 re S Q
0 g
q 1 0 0 -1 0 216 cm
38.75 10.75 306.398 187.148 re S Q
43.852 10.75 301.297 187.148 re S Q
Q Q
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Data/N2/N2_dz_PBE_on_top_den_vs_exact.eps
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@ -1,6 +1,6 @@
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@ -581,16 +581,16 @@ ET
q 1 0 0 -1 0 216 cm
310.852 28.398 m 334.949 28.398 l S Q
q 1 0 0 -1 0 216 cm
59.102 10.75 m 60.199 42.648 l 63.25 101.75 l 66.352 140.199 l 69.398 163.5
l 72.449 175.852 l 75.5 180.398 l 78.602 179.449 l 81.648 174.699 l 84.699
167.5 l 87.75 158.75 l 90.852 149.199 l 93.898 139.352 l 96.949 129.5 l
100.051 120 l 103.102 110.949 l 106.148 102.551 l 109.199 94.75 l 112.301
87.699 l 115.352 81.398 l 118.398 75.852 l 121.5 71.102 l 124.551 66.949
l 127.602 63.551 l 130.648 60.699 l 133.75 58.398 l 136.801 56.551 l 139.852
55.051 l 142.949 53.898 l 146 52.949 l 149.051 52.199 l 152.102 51.551
l 155.199 51.102 l 158.25 50.699 l 161.301 50.398 l 164.352 50.102 l 167.449
49.898 l 170.5 49.699 l 173.551 49.551 l 176.648 49.398 l 179.699 49.25
l 182.75 49.199 l 185.801 49.102 l 188.898 49 l 191.949 48.949 l S Q
59 10.75 m 60.199 44.898 l 63.25 103.898 l 66.352 142.199 l 69.398 165.398
l 72.449 177.648 l 75.5 182.102 l 78.602 181.102 l 81.648 176.301 l 84.699
169.051 l 87.75 160.25 l 90.852 150.699 l 93.898 140.801 l 96.949 130.898
l 100.051 121.352 l 103.102 112.301 l 106.148 103.801 l 109.199 96 l 112.301
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64.551 l 130.648 61.699 l 133.75 59.352 l 136.801 57.5 l 139.852 55.949
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51.949 l 158.25 51.5 l 161.301 51.25 l 164.352 50.898 l 167.449 50.699
l 170.5 50.5 l 173.551 50.352 l 176.648 50.25 l 179.699 50.102 l 185.801
49.898 l 188.898 49.801 l 191.949 49.801 l S Q
0 g
BT
8 0 0 8 257.273438 175.300781 Tm

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Data/N2/data_N2_avdz_cas66
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@ -1,49 +1,48 @@
#R PT2 ExFCI PT2 ExFCI LDA PBE PBEontop PBEontop-total den
0.75 -0.0004 -108.33947193 -0.0007 -108.33946405 -0.0932087584 -0.1104666191 -0.1065608066 -0.0990552678
0.80 -0.0008 -108.67786272 -0.0011 -108.67785930 -0.0903126459 -0.1060148858 -0.1024750256 -0.0954813513
0.85 -0.0005 -108.91432973 -0.0008 -108.91433014 -0.0876449067 -0.1017977289 -0.0986042331 -0.0920690180
0.90 -0.0009 -109.07548053 -0.0013 -109.07546988 -0.0852306114 -0.0978776543 -0.0949969960 -0.0888614425
0.95 -0.0006 -109.18115200 -0.0010 -109.18114325 -0.0830760263 -0.0942946547 -0.0916812015 -0.0858865215
1.00 -0.0008 -109.24616688 -0.0013 -109.24615888 -0.0811728638 -0.0910646394 -0.0886638553 -0.0831550205
1.05 -0.0012 -109.28167744 -0.0018 -109.28167026 -0.0795035744 -0.0881842852 -0.0859356480 -0.0806634297
1.10 -0.0014 -109.29605250 -0.0021 -109.29603444 -0.0780454414 -0.0856362191 -0.0834759077 -0.0783977146
1.15 -0.0011 -109.29554682 -0.0016 -109.29553591 -0.0767741358 -0.0833954023 -0.0812564730 -0.0763363619
1.20 -0.0019 -109.28476473 -0.0028 -109.28476054 -0.0756662537 -0.0814332468 -0.0792478120 -0.0744560355
1.25 -0.0015 -109.26725013 -0.0022 -109.26725628 -0.0746998542 -0.0797202320 -0.0774177335 -0.0727301607
1.30 -0.0019 -109.24552137 -0.0029 -109.24552227 -0.0738554556 -0.0782279296 -0.0757342815 -0.0711317257
1.35 -0.0020 -109.22150162 -0.0031 -109.22150192 -0.0731156724 -0.0769294042 -0.0741654500 -0.0696330837
1.40 -0.0019 -109.19656185 -0.0028 -109.19655750 -0.0724656390 -0.0758003085 -0.0726798192 -0.0682066092
1.45 -0.0019 -109.17169530 -0.0029 -109.17169663 -0.0718920764 -0.0748179337 -0.0712460805 -0.0668244083
1.50 -0.0020 -109.14760963 -0.0031 -109.14761252 -0.0713835147 -0.0739618298 -0.0698343108 -0.0654596274
1.55 -0.0022 -109.12484312 -0.0032 -109.12485763 -0.0709295868 -0.0732130732 -0.0684170482 -0.0640876217
1.60 -0.0024 -109.10371524 -0.0035 -109.10370476 -0.0705211865 -0.0725547646 -0.0669727293 -0.0626892942
1.65 -0.0019 -109.08439789 -0.0029 -109.08440242 -0.0701500653 -0.0719716141 -0.0654896761 -0.0612549281
1.70 -0.0025 -109.06701989 -0.0037 -109.06704921 -0.0698088166 -0.0714501361 -0.0639707333 -0.0597885434
1.75 -0.0024 -109.05167228 -0.0035 -109.05167897 -0.0694911556 -0.0709790830 -0.0624361024 -0.0583104331
1.80 -0.0022 -109.03831449 -0.0033 -109.03832414 -0.0691918023 -0.0705493059 -0.0609212509 -0.0568550142
1.85 -0.0042 -109.02693046 -0.0060 -109.02691940 -0.0689076485 -0.0701552180 -0.0594704769 -0.0554645632
1.90 -0.0024 -109.01721362 -0.0037 -109.01722616 -0.0686377467 -0.0697943914 -0.0581258775 -0.0541787740
1.95 -0.0026 -109.00922133 -0.0042 -109.00928598 -0.0683838100 -0.0694680739 -0.0569189977 -0.0530269578
2.00 -0.0027 -109.00267675 -0.0041 -109.00270544 -0.0681492580 -0.0691794886 -0.0558658314 -0.0520235146
2.05 -0.0027 -108.99735967 -0.0040 -108.99739794 -0.0679384715 -0.0689329182 -0.0549677924 -0.0511690081
2.10 -0.0030 -108.99317112 -0.0044 -108.99317423 -0.0677559524 -0.0687326155 -0.0542156606 -0.0504540137
2.15 -0.0029 -108.98975024 -0.0043 -108.98977747 -0.0676053386 -0.0685816116 -0.0535936926 -0.0498630856
2.20 -0.0047 -108.98712514 -0.0065 -108.98718399 -0.0674899015 -0.0684819063 -0.0530840089 -0.0493788927
2.25 -0.0044 -108.98494997 -0.0062 -108.98499487 -0.0674119440 -0.0684322931 -0.0526687578 -0.0489842795
2.30 -0.0043 -108.98330878 -0.0061 -108.98327333 -0.0673727845 -0.0684268945 -0.0523322363 -0.0486642199
2.35 -0.0038 -108.98185161 -0.0056 -108.98188988 -0.0673712244 -0.0684545648 -0.0520616243 -0.0484064652
2.40 -0.0041 -108.98084925 -0.0058 -108.98082913 -0.0674022148 -0.0685031718 -0.0518491323 -0.0482033076
2.45 -0.0032 -108.97983294 -0.0049 -108.97987597 -0.0674572216 -0.0685646289 -0.0516998843 -0.0480564031
2.50 -0.0039 -108.97917604 -0.0058 -108.97919830 -0.0675262544 -0.0686348463 -0.0516655628 -0.0479831879
2.55 -0.0034 -108.97848661 -0.0052 -108.97853163 -0.0673966830 -0.0685097856 -0.0514997455 -0.0478366410
2.60 -0.0035 -108.97799140 -0.0053 -108.97802659 -0.0673690761 -0.0684822961 -0.0514208437 -0.0477500294
2.65 -0.0038 -108.97753462 -0.0053 -108.97757353 -0.0673363285 -0.0684426742 -0.0513276300 -0.0476681515
2.70 -0.0052 -108.97718804 -0.0071 -108.97732363 -0.0673750478 -0.0684633036 -0.0513447551 -0.0476464359
2.75 -0.0036 -108.97695255 -0.0053 -108.97690831 -0.0672618428 -0.0683251107 -0.0512130634 -0.0475572747
2.80 -0.0036 -108.97656228 -0.0053 -108.97659250 -0.0672344966 -0.0682649726 -0.0512041732 -0.0475346783
2.85 -0.0047 -108.97640500 -0.0067 -108.97640332 -0.0671714554 -0.0681689603 -0.0511932110 -0.0475130222
2.90 -0.0035 -108.97616737 -0.0050 -108.97618039 -0.0671174699 -0.0680867053 -0.0512212118 -0.0475155436
2.95 -0.0037 -108.97589964 -0.0052 -108.97591480 -0.0669483425 -0.0678997901 -0.0511683951 -0.0474732659
3.00 -0.0039 -108.97586909 -0.0055 -108.97581343 -0.0668180528 -0.0677614577 -0.0511768319 -0.0474557896
#2 * N -108.9739012 -109.02698261 -109.02004929 -109.02337969 -109.02120186
0.75 -0.0004 -108.33947193 -0.0007 -108.33946405 -0.0914886996 -0.1070424196 -0.1699289825 -0.1061567322 -0.1614557591
0.80 -0.0008 -108.67786272 -0.0011 -108.67785930 -0.0884227435 -0.1022913850 -0.1573533433 -0.1020562137 -0.1514360497
0.85 -0.0005 -108.91432973 -0.0008 -108.91433014 -0.0855836989 -0.0977816132 -0.1460589025 -0.0981727005 -0.1424359565
0.90 -0.0009 -109.07548053 -0.0013 -109.07546988 -0.0829948485 -0.0935727483 -0.1361412462 -0.0945538430 -0.1344886631
0.95 -0.0006 -109.18115200 -0.0010 -109.18114325 -0.0806607904 -0.0897018746 -0.1275543492 -0.0912267339 -0.1275630515
1.00 -0.0008 -109.24616688 -0.0013 -109.24615888 -0.0785713266 -0.0861806295 -0.1201894418 -0.0881974444 -0.1215751408
1.05 -0.0012 -109.28167744 -0.0018 -109.28167026 -0.0767068872 -0.0830011671 -0.1138983952 -0.0854558810 -0.1164164167
1.10 -0.0014 -109.29605250 -0.0021 -109.29603444 -0.0750428435 -0.0801420965 -0.1085278796 -0.0829807901 -0.1119710374
1.15 -0.0011 -109.29554682 -0.0016 -109.29553591 -0.0735519206 -0.0775721581 -0.1039281741 -0.0807433332 -0.1081209885
1.20 -0.0019 -109.28476473 -0.0028 -109.28476054 -0.0722087055 -0.0752590846 -0.0999685066 -0.0787137030 -0.1047662489
1.25 -0.0015 -109.26725013 -0.0022 -109.26725628 -0.0709865955 -0.0731646477 -0.0965260805 -0.0768590078 -0.1018088909
1.30 -0.0019 -109.24552137 -0.0029 -109.24552227 -0.0698624757 -0.0712548783 -0.0934986920 -0.0751471919 -0.0991651187
1.35 -0.0020 -109.22150162 -0.0031 -109.22150192 -0.0688122985 -0.0694912530 -0.0907900501 -0.0735456267 -0.0967578638
1.40 -0.0019 -109.19656185 -0.0028 -109.19655750 -0.0678152137 -0.0678411309 -0.0883237492 -0.0720228215 -0.0945190253
1.45 -0.0019 -109.17169530 -0.0029 -109.17169663 -0.0668489414 -0.0662676426 -0.0860200362 -0.0705469574 -0.0923864187
1.50 -0.0020 -109.14760963 -0.0031 -109.14761252 -0.0658945203 -0.0647399025 -0.0838223013 -0.0690881860 -0.0903044767
1.55 -0.0022 -109.12484312 -0.0032 -109.12485763 -0.0649329790 -0.0632274957 -0.0816745922 -0.0676190003 -0.0882254381
1.60 -0.0024 -109.10371524 -0.0035 -109.10370476 -0.0639499987 -0.0617070181 -0.0795349700 -0.0661183336 -0.0861131252
1.65 -0.0019 -109.08439789 -0.0029 -109.08440242 -0.0629380318 -0.0601670332 -0.0773816833 -0.0645756415 -0.0839481089
1.70 -0.0025 -109.06701989 -0.0037 -109.06704921 -0.0618972789 -0.0586076626 -0.0752133915 -0.0629951439 -0.0817367855
1.75 -0.0024 -109.05167228 -0.0035 -109.05167897 -0.0608408692 -0.0570483799 -0.0730522979 -0.0613991968 -0.0795046952
1.80 -0.0022 -109.03831449 -0.0033 -109.03832414 -0.0597920423 -0.0555238771 -0.0709465751 -0.0598254941 -0.0773069571
1.85 -0.0042 -109.02693046 -0.0060 -109.02691940 -0.0587790805 -0.0540740294 -0.0689495160 -0.0583200325 -0.0752068719
1.90 -0.0024 -109.01721362 -0.0037 -109.01722616 -0.0578320461 -0.0527402224 -0.0671167890 -0.0569265052 -0.0732651503
1.95 -0.0026 -109.00922133 -0.0042 -109.00928598 -0.0569729482 -0.0515505833 -0.0654871236 -0.0556769675 -0.0715262343
2.00 -0.0027 -109.00267675 -0.0041 -109.00270544 -0.0562144118 -0.0505180792 -0.0640770627 -0.0545874004 -0.0700125205
2.05 -0.0027 -108.99735967 -0.0040 -108.99739794 -0.0555621199 -0.0496453574 -0.0628899730 -0.0536591888 -0.0687258510
2.10 -0.0030 -108.99317112 -0.0044 -108.99317423 -0.0550114265 -0.0489200414 -0.0619074939 -0.0528821850 -0.0676516927
2.15 -0.0029 -108.98975024 -0.0043 -108.98977747 -0.0545541366 -0.0483250184 -0.0611061960 -0.0522398098 -0.0667676860
2.20 -0.0047 -108.98712514 -0.0065 -108.98718399 -0.0541827563 -0.0478440449 -0.0604625798 -0.0517136825 -0.0660471971
2.25 -0.0044 -108.98494997 -0.0062 -108.98499487 -0.0538867643 -0.0474573143 -0.0599480518 -0.0512850056 -0.0654632590
2.30 -0.0043 -108.98330878 -0.0061 -108.98327333 -0.0536582488 -0.0471494111 -0.0595412895 -0.0509373969 -0.0649927668
2.35 -0.0038 -108.98185161 -0.0056 -108.98188988 -0.0534905212 -0.0469101754 -0.0592277727 -0.0506575271 -0.0646166147
2.40 -0.0041 -108.98084925 -0.0058 -108.98082913 -0.0533747064 -0.0467372653 -0.0590095956 -0.0504366674 -0.0643217791
2.45 -0.0032 -108.97983294 -0.0049 -108.97987597 -0.0532995847 -0.0466386118 -0.0590086515 -0.0502756346 -0.0641159455
2.50 -0.0039 -108.97917604 -0.0058 -108.97919830 -0.0532534556 -0.0465912972 -0.0638621961 -0.0501915006 -0.0642991956
2.55 -0.0034 -108.97848661 -0.0052 -108.97853163 -0.0531184470 -0.0464510892 -0.0646821425 -0.0500357723 -0.0640990926
2.60 -0.0035 -108.97799140 -0.0053 -108.97802659 -0.0530515697 -0.0463773759 -0.4619004990 -0.0499420145 -0.0684156377
2.65 -0.0038 -108.97753462 -0.0053 -108.97757353 -0.0529944282 -0.0463187433 -0.0642991255 -0.0498543945 -0.0638706423
2.70 -0.0052 -108.97718804 -0.0071 -108.97732363 -0.0529863131 -0.0463140968 -2.5585921571 -0.0498285204 -0.0850607956
2.75 -0.0036 -108.97695255 -0.0053 -108.97690831 -0.0529062335 -0.0462485466 -0.0612523533 -0.0497355249 -0.0636068488
2.80 -0.0036 -108.97656228 -0.0053 -108.97659250 -0.0528785148 -0.0462468265 -0.1817069773 -0.0497103508 -0.0654038013
2.85 -0.0047 -108.97640500 -0.0067 -108.97640332 -0.0528359028 -0.0462433168 -0.1031420726 -0.0496867039 -0.0646119598
2.90 -0.0035 -108.97616737 -0.0050 -108.97618039 -0.0528002760 -0.0462572179 -0.1098660038 -0.0496879259 -0.0649204178
2.95 -0.0037 -108.97589964 -0.0052 -108.97591480 -0.0527038775 -0.0462086998 -0.1056470372 -0.0496444210 -0.0645115702
3.00 -0.0039 -108.97586909 -0.0055 -108.97581343 -0.0526279047 -0.0461593876 -0.4258187823 -0.0496263536 -0.0687423328
#2 * N -108.9739012 -109.02698261 -109.02004929 -109.02337969 -109.02120186

8
Data/N2/plot.plt
View File

@ -14,11 +14,17 @@ set output "N2_dz_PBE_on_top.eps"
replot
plot "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI dz", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$9) w l lw 3 title "FCI dz+PBE on top / density", -109.02120186 w l lw 3 title "2*(FCI N + PBE on top / density)", 'exact-N2' u ($1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
plot "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI dz", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$9) w l lw 3 title "FCI dz+PBE on top / density", 'exact-N2' u ($1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "N2_dz_PBE_on_top_den.eps"
replot
plot "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI dz", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$10) w l lw 3 title "FCI dz+LYP on top / density", 'exact-N2' u ($1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "N2_dz_LYP_on_top_den.eps"
replot
set yrange [:0.1]
plot "data_N2_avdz_cas66" u 1:($3 - -108.9739012) w l lw 3 title "FCI dz", "" u 1:($3+$9 --109.02120186 ) w l lw 3 title "FCI dz+PBE on top / density" , 'exact-N2' u ($1 * 0.529177):($2 - -109.1698) w l lw 3 smooth csplines title "Exact spline", 'exact-N2' u ($1 * 0.529177):($2 - -109.1698) w p ps 0.5 notitle
set term eps

8
Data/N2/plot_data.sh
View File

@ -36,11 +36,17 @@ set output "${atom}2_${basis}_PBE_on_top.eps"
replot
plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI ${basis}+PBE on top / density", $FCI_PBEontden w l lw 3 title "2*(FCI ${atom} + PBE on top / density)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI ${basis}+PBE on top / density", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_on_top_den.eps"
replot
plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$10) w l lw 3 title "FCI ${basis}+LYP on top / density", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_LYP_on_top_den.eps"
replot
set yrange [:0.1]
plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI ${basis}", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI ${basis}+PBE on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
set term eps

4
Manuscript/srDFT_SC.aux
View File

@ -16,12 +16,14 @@
\gdef\HyperFirstAtBeginDocument#1{#1}
\providecommand\HyField@AuxAddToFields[1]{}
\providecommand\HyField@AuxAddToCoFields[2]{}
\citation{alex_thom,piotr}
\citation{scuseria}
\bibdata{srDFT_SCNotes,srDFT_SC}
\bibstyle{aipnum4-1}
\citation{REVTEX41Control}
\citation{aip41Control}
\newlabel{FirstPage}{{}{1}{}{section*.1}{}}
\@writefile{toc}{\contentsline {title}{A Density-Based Basis Set Correction For strong correlation: I), ground state potential energy curve}{1}{section*.2}}
\@writefile{toc}{\contentsline {title}{Mixing density functional theory and wave function theory for strong correlation: the best of both worlds}{1}{section*.2}}
\@writefile{toc}{\contentsline {abstract}{Abstract}{1}{section*.1}}
\@writefile{toc}{\contentsline {section}{\numberline {I}Introduction}{1}{section*.3}}
\@writefile{toc}{\contentsline {section}{\numberline {II}Theory}{1}{section*.4}}

2
Manuscript/srDFT_SC.out
View File

@ -1,4 +1,4 @@
\BOOKMARK [0][-]{section*.2}{A Density-Based Basis Set Correction For strong correlation: I\), ground state potential energy curve}{}% 2
\BOOKMARK [0][-]{section*.2}{Mixing density functional theory and wave function theory for strong correlation: the best of both worlds}{}% 2
\BOOKMARK [1][-]{section*.1}{Abstract}{section*.2}% 1
\BOOKMARK [1][-]{section*.3}{Introduction}{section*.2}% 3
\BOOKMARK [1][-]{section*.4}{Theory}{section*.2}% 4

47
Manuscript/srDFT_SC.tex
View File

@ -209,7 +209,7 @@
\begin{document}
\title{A Density-Based Basis Set Correction For strong correlation: I), ground state potential energy curve}
\title{Mixing density functional theory and wave function theory for strong correlation: the best of both worlds}
\begin{abstract}
bla bla bla youpi tralala
@ -220,6 +220,51 @@ bla bla bla youpi tralala
%%%%%%%%%%%%%%%%%%%%%%%%
\section{Introduction}
%%%%%%%%%%%%%%%%%%%%%%%%
The main goal of quantum chemistry is to propose reliable theoretical tools to describe the rich area of chemistry.
The accurate computation of the electronic structure of molecular systems plays a central role in the development of methods in quantum chemistry,
but despite intense developments, no definitive solution to that problem have been found.
The theoretical challenge to be overcome falls back in the category of the quantum many-body problem due the intrinsic quantum nature
of the electrons and the coulomb repulsion between them, inducing the so-called electronic correlation problem.
Tackling this problem translate to solving the Schroedinger equation for a $N$~-~electron system, and two roads have emerged to approximate the solution to this formidably complex mathematical problem: the wave function theory (WFT) and density functional theory (DFT).
Although both WFT and DFT spring from the same problem, their formalisms are very different as the former deals with the complex
$N$~-~body wave function whereas the latter handles the much simpler one~-~body density.
The computational cost of DFT is very appealing as in its Kohn-Sham (KS) formulation it can be recast in a mean-field procedure.
Therefore, although constant efforts are performed to reduce the computational cost of WFT, DFT remains still the workhorse of quantum chemistry.
From the theoretician point of view, the complexity of description of a given chemical system can be roughly
categorized by the strength of the electronic correlation appearing in its electronic structure.
Weakly correlated systems, such as closed-shell organic molecules near their equilibrium geometry, are typically dominated by the avoidance effects when electron are near the electron coalescence point, which are often called short-range correlation effects,
or far, typically dispersion forces. The theoretical description of weakly correlated systems is one of the more concrete achievement
of quantum chemistry, and the main remaining issue for these systems is to push the limit in terms of the size of the chemical systems that can be treated.
The case of the so-called strongly correlated systems, which are ubiquitous in chemistry, is much more problematic as they exhibits
a much more exotic electronic structure.
Transition metals containing systems, low-spin open shell systems, covalent bond breaking or excited states
have all in common that they cannot be even qualitatively described by a single electronic configuration.
It is now clear that the usual approximations in KS-DFT fails in giving an accurate description of these situations and WFT has become
the standard for the treatment of strongly correlated systems.
From the theoretical point of view, the complexity of the strong correlation problem is, at least, two-fold:
i) the presence of near degeneracies and/or strong interactions among a primary set of electronic configurations
(which can potentially scale exponentially in some cases) determines the qualitative description of the wave function,
ii) the quantitative description of the systems must take into account weak correlation effects which requires to take into account many
other electronic configurations with typically much smaller weights in the wave function.
Fulfilling these two objectives is a rather complicated task, specially if one adds the requirement of size-extensivity and additivity of the computed energy in the case of non interacting fragments, which is a very desirable property for any approximated method.
To tackle this problem, many WFT methods have emerged which can be categorized in two branches: the single-reference (SR)
and multi-reference (MR) methods.
The SR methods rely on a single electronic configuration, typically Hartree-Fock (HF), as a starting point of the wave function.
Then the electron correlation is introduced by increasing the rank of multiple hole-particle excitations,
preferably treated in a coupled-cluster fashion for the sake of compactness of the wave function.
The advantage of these approaches rely on the rather straightforward way to improve the level of accuracy,
which consists in increasing the rank of the excitation operators used to generate the CC wave function.
Despite its appealing elegant simplicity, the computational cost of the CC methods increase drastically with the rank of the excitation
operators, even if alternative approaches have been proposed using stochastic techniques\cite{alex_thom,piotr} or symmetry-broken approaches\cite{scuseria}.
A sensible advantage of WFT is its systematically improvable character to tend to the exact solution, which is the so-called full configuration interaction (FCI) in a complete basis set (CBS).
Such a path can be expressed in two ways which are quite independent one from another: i) improving the description of the wave function in terms of multiple excitations expansion ii) improving the quality of the one-particle basis set.
When the molecular system
%%%%%%%%%%%%%%%%%%%%%%%%
\section{Theory}

BIN
new/F2_avdz/data/data.tar Normal file
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Binary file not shown.

10
new/F2_avdz/data/data_DFT_avdz Normal file
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@ -0,0 +1,10 @@
# FCI PBE PBEot
2.30 -199.10643468 -0.1630877166 -0.1615842427
2.50 -199.13977947 -0.1599892669 -0.1587611413
2.725 -199.15003555 -0.1572194569 -0.1562058698
3.00 -199.14482963 -0.1547951569 -0.1539217987
3.50 -199.12407736 -0.1526552552 -0.1517615797
4.00 -199.11028294 -0.1521584615 -0.1511168954
5.00 -199.10187328 -0.1521919623 -0.1509864025
7.00 -199.10189097 -0.1522896483 -0.1510342750
10.0 -199.10083986 -0.1523534786 -0.1510886493

9
new/F2_avdz/data/data_DFT_avdzE_error Normal file
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@ -0,0 +1,9 @@
2.3 0.34736532 0.1842776034 0.1857810773
2.5 0.35932053 0.1993312631 0.2005593887
2.725 0.35546445 0.1982449931 0.1992585802
3.0 0.35227037 0.1974752131 0.1983485713
3.5 0.35082264 0.1981673848 0.1990610603
4.0 0.34861706 0.1964585985 0.1975001646
5.0 0.34542672 0.1932347577 0.1944403175
7.0 0.34300903 0.1907193817 0.191974755
10.0 0.34396014 0.1916066614 0.1928714907

9
new/F2_avdz/data/data_DFT_avdzE_relat Normal file
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@ -0,0 +1,9 @@
2.3 -0.00559482 -0.016329058 -0.0160904134 -0.00900000000001
2.5 -0.03893961 -0.0465753983 -0.046612102 -0.0543
2.725 -0.04919569 -0.0540616683 -0.0543129105 -0.0607
3.0 -0.04398977 -0.0464314483 -0.0468229194 -0.0523
3.5 -0.0232375 -0.0235392766 -0.0239104304 -0.0301
4.0 -0.00944307999998 -0.00924806289998 -0.00947132609999 -0.0141
5.0 -0.00103342 -0.000871903700008 -0.000931173199994 -0.00250000000003
7.0 -0.00105110999999 -0.000987279700004 -0.000996735699992 -0.000100000000003
10.0 0.0 8.63198401646e-15 6.99440505514e-15 0.0

9
new/F2_avdz/data/data_DFT_avdzE_tot Normal file
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@ -0,0 +1,9 @@
2.3 -199.10643468 -199.269522397 -199.268018923 -199.4538
2.5 -199.13977947 -199.299768737 -199.298540611 -199.4991
2.725 -199.15003555 -199.307255007 -199.30624142 -199.5055
3.0 -199.14482963 -199.299624787 -199.298751429 -199.4971
3.5 -199.12407736 -199.276732615 -199.27583894 -199.4749
4.0 -199.11028294 -199.262441401 -199.261399835 -199.4589
5.0 -199.10187328 -199.254065242 -199.252859683 -199.4473
7.0 -199.10189097 -199.254180618 -199.252925245 -199.4449
10.0 -199.10083986 -199.253193339 -199.251928509 -199.4448

10
new/F2_avdz/data/data_DFT_truncated_avdz Normal file
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@ -0,0 +1,10 @@
# CAS PBE PBEot
2.30 -198.72979082 -0.3840886108 -0.3549134400
2.50 -198.76279439 -0.3784241082 -0.3499675110
2.725 -198.77485854 -0.3734831414 -0.3456852985
3.00 -198.77449970 -0.3692791841 -0.3420603719
3.50 -198.76436561 -0.3655231285 -0.3387938925
4.00 -198.75772952 -0.3645199459 -0.3378215084
5.00 -198.75405420 -0.3644739650 -0.3375758212
7.00 -198.75402823 -0.3645540467 -0.3375804612
10.0 -198.75420956 -0.3645506787 -0.3375773213

9
new/F2_avdz/data/data_DFT_truncated_avdzE_error Normal file
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@ -0,0 +1,9 @@
2.3 0.72400918 0.3399205692 0.36909574
2.5 0.73630561 0.3578815018 0.386338099
2.725 0.73064146 0.3571583186 0.3849561615
3.0 0.7226003 0.3533211159 0.3805399281
3.5 0.71053439 0.3450112615 0.3717404975
4.0 0.70117048 0.3366505341 0.3633489716
5.0 0.6932458 0.328771835 0.3556699788
7.0 0.69087177 0.3263177233 0.3532913088
10.0 0.69059044 0.3260397613 0.3530131187

9
new/F2_avdz/data/data_DFT_truncated_avdzE_relat Normal file
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@ -0,0 +1,9 @@
2.3 0.02441874 0.00488080789998 0.0070826213 -0.00900000000001
2.5 -0.00858483000002 -0.0224582595 -0.0209750197 -0.0543
2.725 -0.02064898 -0.0295814427 -0.0287569572 -0.0607
3.0 -0.02029014 -0.0250186454 -0.0247731906 -0.0523
3.5 -0.01015605 -0.0111284998 -0.0113726212 -0.0301
4.0 -0.00351996000001 -0.00348922720002 -0.0037641471 -0.0141
5.0 0.00015535999998 0.000232073699978 0.000156860099974 -0.00250000000003
7.0 0.000181330000004 0.000177962000011 0.000178190100013 -0.000100000000003
10.0 0.0 1.22124532709e-15 1.11577413975e-14 0.0

9
new/F2_avdz/data/data_DFT_truncated_avdzE_tot Normal file
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@ -0,0 +1,9 @@
2.3 -198.72979082 -199.113879431 -199.08470426 -199.4538
2.5 -198.76279439 -199.141218498 -199.112761901 -199.4991
2.725 -198.77485854 -199.148341681 -199.120543838 -199.5055
3.0 -198.7744997 -199.143778884 -199.116560072 -199.4971
3.5 -198.76436561 -199.129888739 -199.103159503 -199.4749
4.0 -198.75772952 -199.122249466 -199.095551028 -199.4589
5.0 -198.7540542 -199.118528165 -199.091630021 -199.4473
7.0 -198.75402823 -199.118582277 -199.091608691 -199.4449
10.0 -198.75420956 -199.118760239 -199.091786881 -199.4448

9
new/F2_avdz/data/data_fci_avdz Normal file
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@ -0,0 +1,9 @@
2.30 -199.10643468
2.50 -199.13977947
2.725 -199.15003555
3.00 -199.14482963
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new/F2_avdz/data/exact-F2 Normal file
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10.0 -199.4448

85
new/F2_avdz/data/produce_data.py Executable file
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#!/usr/bin/env python2
import sys
atom = sys.argv[1]
number = sys.argv[2]
basis = sys.argv[3]
method = sys.argv[4]
filemethod = "data_"+method+"_"+basis
fileexact = "exact-"+atom+number
distance = []
wf = []
pbe = []
pbeot = []
ndistances=0
with open(filemethod, "r") as fp:
for line in fp:
a=line.split()
if(len(a)==0):
pass
elif("#" in a[0]):
pass
else:
distance.append(float(a[0]))
wf.append(float(a[1]))
pbe.append(float(a[2]))
pbeot.append(float(a[3]))
ndistances += 1
print ndistances
wf_at = wf[ndistances-1]
pbe_at = pbe[ndistances-1]
pbeot_at = pbeot[ndistances-1]
ndistancesexact=0
exact = []
with open(fileexact, "r") as fp:
for line in fp:
a=line.split()
if(len(a)==0):
pass
elif("#" in a[0]):
pass
else:
exact.append(float(a[1]))
ndistancesexact += 1
exact_at = exact[ndistances-1]
print ndistancesexact
wf_pbe = []
wf_pbeot = []
relat_wf = []
relat_pbe = []
relat_pbeot = []
relat_exact = []
error_wf = []
error_pbe = []
error_pbeot = []
for i in range(ndistances):
wf_pbe.append(wf[i] + pbe[i])
wf_pbeot.append(wf[i] + pbeot[i])
relat_wf.append(wf[i] - wf_at)
relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
relat_exact.append(exact[i] - exact_at)
error_wf.append(wf[i] - exact[i])
error_pbe.append(wf_pbe[i] - exact[i])
error_pbeot.append(wf_pbeot[i] - exact[i])
file_data=filemethod+"E_tot"
file_output = open(file_data,"w+")
file_data_relat=filemethod+"E_relat"
file_data_error=filemethod+"E_error"
file_output_relat = open(file_data_relat,"w+")
file_output_error = open(file_data_error,"w+")
for i in range(ndistances):
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(exact[i]) +'\n')
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_exact[i]) +'\n')
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +'\n')

729
new/F2_avdz/plots/DFT_avdzE_error.eps Normal file
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%%BeginProlog
save
50 dict begin
/q { gsave } bind def
/Q { grestore } bind def
/cm { 6 array astore concat } bind def
/w { setlinewidth } bind def
/J { setlinecap } bind def
/j { setlinejoin } bind def
/M { setmiterlimit } bind def
/d { setdash } bind def
/m { moveto } bind def
/l { lineto } bind def
/c { curveto } bind def
/h { closepath } bind def
/re { exch dup neg 3 1 roll 5 3 roll moveto 0 rlineto
0 exch rlineto 0 rlineto closepath } bind def
/S { stroke } bind def
/f { fill } bind def
/f* { eofill } bind def
/n { newpath } bind def
/W { clip } bind def
/W* { eoclip } bind def
/BT { } bind def
/ET { } bind def
/pdfmark where { pop globaldict /?pdfmark /exec load put }
{ globaldict begin /?pdfmark /pop load def /pdfmark
/cleartomark load def end } ifelse
/BDC { mark 3 1 roll /BDC pdfmark } bind def
/EMC { mark /EMC pdfmark } bind def
/cairo_store_point { /cairo_point_y exch def /cairo_point_x exch def } def
/Tj { show currentpoint cairo_store_point } bind def
/TJ {
{
dup
type /stringtype eq
{ show } { -0.001 mul 0 cairo_font_matrix dtransform rmoveto } ifelse
} forall
currentpoint cairo_store_point
} bind def
/cairo_selectfont { cairo_font_matrix aload pop pop pop 0 0 6 array astore
cairo_font exch selectfont cairo_point_x cairo_point_y moveto } bind def
/Tf { pop /cairo_font exch def /cairo_font_matrix where
{ pop cairo_selectfont } if } bind def
/Td { matrix translate cairo_font_matrix matrix concatmatrix dup
/cairo_font_matrix exch def dup 4 get exch 5 get cairo_store_point
/cairo_font where { pop cairo_selectfont } if } bind def
/Tm { 2 copy 8 2 roll 6 array astore /cairo_font_matrix exch def
cairo_store_point /cairo_font where { pop cairo_selectfont } if } bind def
/g { setgray } bind def
/rg { setrgbcolor } bind def
/d1 { setcachedevice } bind def
%%EndProlog
%%BeginSetup
%%BeginResource: font DejaVuSans
11 dict begin
/FontType 42 def
/FontName /DejaVuSans def
/PaintType 0 def
/FontMatrix [ 1 0 0 1 0 0 ] def
/FontBBox [ 0 0 0 0 ] def
/Encoding 256 array def
0 1 255 { Encoding exch /.notdef put } for
Encoding 32 /space put
Encoding 43 /plus put
Encoding 45 /hyphen put
Encoding 46 /period put
Encoding 47 /slash put
Encoding 48 /zero put
Encoding 49 /one put
Encoding 50 /two put
Encoding 51 /three put
Encoding 52 /four put
Encoding 53 /five put
Encoding 54 /six put
Encoding 55 /seven put
Encoding 66 /B put
Encoding 67 /C put
Encoding 69 /E put
Encoding 70 /F put
Encoding 73 /I put
Encoding 80 /P put
Encoding 97 /a put
Encoding 99 /c put
Encoding 100 /d put
Encoding 116 /t put
Encoding 118 /v put
Encoding 120 /x put
Encoding 122 /z put
/CharStrings 27 dict dup begin
/.notdef 0 def
/hyphen 1 def
/zero 2 def
/period 3 def
/seven 4 def
/six 5 def
/five 6 def
/four 7 def
/three 8 def
/two 9 def
/one 10 def
/space 11 def
/F 12 def
/C 13 def
/I 14 def
/slash 15 def
/a 16 def
/v 17 def
/d 18 def
/z 19 def
/plus 20 def
/P 21 def
/B 22 def
/E 23 def
/x 24 def
/c 25 def
/t 26 def
end readonly def
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8 0 0 8 18.027344 160.648438 Tm
/f-0-0 1 Tf
(-0.03)Tj
ET
q 1 0 0 -1 0 216 cm
43.852 31.551 m 47.551 31.551 l S Q
q 1 0 0 -1 0 216 cm
345.148 31.551 m 341.449 31.551 l S Q
BT
8 0 0 8 12.9375 181.449219 Tm
/f-0-0 1 Tf
(-0.025)Tj
ET
q 1 0 0 -1 0 216 cm
43.852 10.75 m 47.551 10.75 l S Q
q 1 0 0 -1 0 216 cm
345.148 10.75 m 341.449 10.75 l S Q
BT
8 0 0 8 18.027344 202.25 Tm
/f-0-0 1 Tf
(-0.02)Tj
ET
q 1 0 0 -1 0 216 cm
74 197.898 m 74 194.199 l S Q
q 1 0 0 -1 0 216 cm
74 10.75 m 74 14.449 l S Q
BT
8 0 0 8 66.34375 5.800781 Tm
/f-0-0 1 Tf
( 2.6)Tj
ET
q 1 0 0 -1 0 216 cm
134.25 197.898 m 134.25 194.199 l S Q
q 1 0 0 -1 0 216 cm
134.25 10.75 m 134.25 14.449 l S Q
BT
8 0 0 8 126.59375 5.800781 Tm
/f-0-0 1 Tf
( 2.8)Tj
ET
q 1 0 0 -1 0 216 cm
194.5 197.898 m 194.5 194.199 l S Q
q 1 0 0 -1 0 216 cm
194.5 10.75 m 194.5 14.449 l S Q
BT
8 0 0 8 190.660156 5.800781 Tm
/f-0-0 1 Tf
( 3)Tj
ET
q 1 0 0 -1 0 216 cm
254.75 197.898 m 254.75 194.199 l S Q
q 1 0 0 -1 0 216 cm
254.75 10.75 m 254.75 14.449 l S Q
BT
8 0 0 8 247.09375 5.800781 Tm
/f-0-0 1 Tf
( 3.2)Tj
ET
q 1 0 0 -1 0 216 cm
315 197.898 m 315 194.199 l S Q
q 1 0 0 -1 0 216 cm
315 10.75 m 315 14.449 l S Q
BT
8 0 0 8 307.34375 5.800781 Tm
/f-0-0 1 Tf
( 3.4)Tj
ET
q 1 0 0 -1 0 216 cm
43.852 10.75 301.297 187.148 re S Q
0 0.619608 0.45098 rg
q 1 0 0 -1 0 216 cm
43.852 89.5 m 46.898 94.102 l 49.949 98.352 l 53 102.25 l 56 105.898 l
59.051 109.199 l 62.102 112.25 l 65.148 115.051 l 68.199 117.551 l 71.25
119.852 l 74.301 121.852 l 77.352 123.648 l 80.352 125.25 l 83.398 126.648
l 86.449 127.852 l 89.5 128.898 l 92.551 129.75 l 95.602 130.449 l 98.648
131.051 l 101.699 131.5 l 104.699 131.801 l 107.75 132.051 l 110.801 132.148
l 113.852 132.199 l 116.898 132.148 l 119.949 132.051 l 123 131.852 l 126
131.602 l