31 lines
813 B
Gnuplot
31 lines
813 B
Gnuplot
#!/usr/bin/env gnuplot
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reset
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set grid
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set xlabel "Cu-Cl distance (bohr)"
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set ylabel "CCSD(T) energy (au)"
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set format y "%.2f"
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a0 = 1.8897161646321
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E(r) = De * (1-exp(-a*(r-re)))**2 + E0
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a = 0.84615 # +/- 0.03216 (3.8%)
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re = 3.92539 # +/- 0.01058 (0.2696%)
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De = 0.101589 # +/- 0.00932 (9.174%)
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E0 = -2099.77 # +/- 0.0008014 (3.817e-05%)
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set xrange [2.7:5.2]
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fit E(x) 'cucl.dat' using ($1*a0):3:4 via a, re, De, E0
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set xrange [3:5.2]
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set term pdfcairo enhanced font "Times,14" linewidth 2 rounded size 5.0in, 3.0in
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set output 'cucl.pdf'
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set pointsize 0.5
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plot \
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'cucl.dat' using ($1*a0):2 pointtype 7 lt 4 title "Full (T)", \
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E(x) title "" lt 3, \
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'cucl.dat' using ($1*a0):3:4 w err pt 0 lt 1 title "1% (T)"
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