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fitting details and corrected ethylene

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This commit is contained in:
kossoski 2022-03-07 15:36:36 +01:00
parent 67b0f0b781
commit 24868c5b0d
29 changed files with 588 additions and 104 deletions
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2
H4_cc-pvdz/fit_eq.gnu
View File

@ -39,7 +39,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel "Distance ({\305})"
set xlabel "Distance (a_{0})"
set ylabel 'Energy (Hartree)'
# check if file exists

2
H4_cc-pvdz/fit_eq_0.gnu
View File

@ -35,7 +35,7 @@ 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 9 dt 1 lw 2 linecolor rgb "violet"
set xlabel "Distance ({\305})"
set xlabel "Distance (a_{0})"
set ylabel 'Energy (Hartree)'
# function for fitting

2
H4_cc-pvdz/xe.gnu
View File

@ -48,7 +48,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel "Equilibrium distance ({\305})"
set ylabel "Equilibrium distance (a_{0})"
###################################################################################
###################################################################################

2
H8_cc-pvdz/xe.gnu
View File

@ -48,7 +48,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel "Equilibrium distance ({\305})"
set ylabel "Equilibrium distance (a_{0})"
###################################################################################
###################################################################################

178
HF_cc-pvdz/fit_eq.gnu
View File

@ -12,8 +12,7 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
xmin=0.80
xmax=1.10
delx=0.15
set xrange[0.5:6.0]
@ -66,6 +65,31 @@ D21=0.0;a21=1.0;xe21=1.0;C21=0.0
D22=0.0;a22=1.0;xe22=1.0;C22=0.0
D23=0.0;a23=1.0;xe23=1.0;C23=0.0
D24=0.0;a24=1.0;xe24=1.0;C24=0.0
xmin0=0.8;xmax0=1.1
xmin1=0.8;xmax1=1.1
xmin2=0.8;xmax2=1.1
xmin3=0.8;xmax3=1.1
xmin4=0.8;xmax4=1.1
xmin5=0.8;xmax5=1.1
xmin6=0.8;xmax6=1.1
xmin7=0.8;xmax7=1.1
xmin8=0.8;xmax8=1.1
xmin9=0.8;xmax9=1.1
xmin10=0.8;xmax10=1.1
xmin11=0.8;xmax11=1.1
xmin12=0.8;xmax12=1.1
xmin13=0.8;xmax13=1.1
xmin14=0.8;xmax14=1.1
xmin15=0.8;xmax15=1.1
xmin16=0.8;xmax16=1.1
xmin17=0.8;xmax17=1.1
xmin18=0.8;xmax18=1.1
xmin19=0.8;xmax19=1.1
xmin20=0.8;xmax20=1.1
xmin21=0.8;xmax21=1.1
xmin22=0.8;xmax22=1.1
xmin23=0.8;xmax23=1.1
xmin24=0.8;xmax24=1.1
# function for fitting
@ -76,7 +100,9 @@ stats filename using 1:2 nooutput
a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D0=last_y-C0
fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
xmin0=xe0-delx
xmax0=xe0+delx
fit [xmin0:xmax0] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
}
f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
@ -86,7 +112,9 @@ stats filename using 1:2 nooutput
a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D1=last_y-C1
fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
xmin1=xe1-delx
xmax1=xe1+delx
fit [xmin1:xmax1] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
}
f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
@ -96,7 +124,9 @@ stats filename using 1:2 nooutput
a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D2=last_y-C2
fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
xmin2=xe2-delx
xmax2=xe2+delx
fit [xmin2:xmax2] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
}
f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
@ -106,7 +136,9 @@ stats filename using 1:2 nooutput
a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D3=last_y-C3
fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
xmin3=xe3-delx
xmax3=xe3+delx
fit [xmin3:xmax3] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
}
f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
@ -116,7 +148,9 @@ stats filename using 1:2 nooutput
a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D4=last_y-C4
fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
xmin4=xe4-delx
xmax4=xe4+delx
fit [xmin4:xmax4] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
}
f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
@ -126,7 +160,9 @@ stats filename using 1:2 nooutput
a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D5=last_y-C5
fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
xmin5=xe5-delx
xmax5=xe5+delx
fit [xmin5:xmax5] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
}
f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
@ -136,7 +172,9 @@ stats filename using 1:2 nooutput
a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D6=last_y-C6
fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
xmin6=xe6-delx
xmax6=xe6+delx
fit [xmin6:xmax6] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
}
f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
@ -146,7 +184,9 @@ stats filename using 1:2 nooutput
a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D7=last_y-C7
fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
xmin7=xe7-delx
xmax7=xe7+delx
fit [xmin7:xmax7] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
}
f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
@ -156,7 +196,9 @@ stats filename using 1:2 nooutput
a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D8=last_y-C8
fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
xmin8=xe8-delx
xmax8=xe8+delx
fit [xmin8:xmax8] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
}
f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
@ -166,7 +208,9 @@ stats filename using 1:2 nooutput
a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D9=last_y-C9
fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
xmin9=xe9-delx
xmax9=xe9+delx
fit [xmin9:xmax9] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
}
f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
@ -176,7 +220,9 @@ stats filename using 1:2 nooutput
a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D10=last_y-C10
fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
xmin10=xe10-delx
xmax10=xe10+delx
fit [xmin10:xmax10] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
}
f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
@ -186,7 +232,9 @@ stats filename using 1:2 nooutput
a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D11=last_y-C11
fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
xmin11=xe11-delx
xmax11=xe11+delx
fit [xmin11:xmax11] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
}
f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
@ -196,7 +244,9 @@ stats filename using 1:2 nooutput
a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D12=last_y-C12
fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
xmin12=xe12-delx
xmax12=xe12+delx
fit [xmin12:xmax12] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
}
f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
@ -206,7 +256,9 @@ stats filename using 1:2 nooutput
a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D13=last_y-C13
fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
xmin13=xe13-delx
xmax13=xe13+delx
fit [xmin13:xmax13] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
}
f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
@ -216,7 +268,9 @@ stats filename using 1:2 nooutput
a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D14=last_y-C14
fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
xmin14=xe14-delx
xmax14=xe14+delx
fit [xmin14:xmax14] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
}
f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
@ -226,7 +280,9 @@ stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D15=last_y-C15
fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
xmin15=xe15-delx
xmax15=xe15+delx
fit [xmin15:xmax15] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
}
f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
@ -236,7 +292,9 @@ stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D16=last_y-C16
fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
xmin16=xe16-delx
xmax16=xe16+delx
fit [xmin16:xmax16] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
}
f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
@ -246,7 +304,9 @@ stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D17=last_y-C17
fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
xmin17=xe17-delx
xmax17=xe17+delx
fit [xmin17:xmax17] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
}
f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
@ -256,7 +316,9 @@ stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D18=last_y-C18
fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
xmin18=xe18-delx
xmax18=xe18+delx
fit [xmin18:xmax18] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
}
f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19
@ -266,7 +328,9 @@ stats filename using 1:2 nooutput
a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D19=last_y-C19
fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19
xmin19=xe19-delx
xmax19=xe19+delx
fit [xmin19:xmax19] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19
}
f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20
@ -276,7 +340,9 @@ stats filename using 1:2 nooutput
a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D20=last_y-C20
fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20
xmin20=xe20-delx
xmax20=xe20+delx
fit [xmin20:xmax20] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20
}
f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21
@ -286,7 +352,9 @@ stats filename using 1:2 nooutput
a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D21=last_y-C21
fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21
xmin21=xe21-delx
xmax21=xe21+delx
fit [xmin21:xmax21] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21
}
f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22
@ -296,7 +364,9 @@ stats filename using 1:2 nooutput
a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D22=last_y-C22
fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22
xmin22=xe22-delx
xmax22=xe22+delx
fit [xmin22:xmax22] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22
}
f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23
@ -306,7 +376,9 @@ stats filename using 1:2 nooutput
a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D23=last_y-C23
fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23
xmin23=xe23-delx
xmax23=xe23+delx
fit [xmin23:xmax23] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23
}
f24(x) = D24*(1-exp(-a24*(x-xe24)))**2+C24
@ -316,7 +388,9 @@ stats filename using 1:2 nooutput
a24=1.0; xe24=STATS_pos_min_y; C24=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D24=last_y-C24
fit [xmin:xmax] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24
xmin24=xe24-delx
xmax24=xe24+delx
fit [xmin24:xmax24] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24
}
###################################################################################
@ -348,31 +422,31 @@ plot 'pes_rhf.dat' w lp ls 1 notitle, \
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
'pes_ooCIo3.dat' w lp ls 14 notitle, \
'pes_fci.dat' w lp ls 2 notitle, \
[xmin:xmax] f0(x) w l ls 9 notitle, \
[xmin:xmax] f1(x) w l ls 9 notitle, \
[xmin:xmax] f2(x) w l ls 9 notitle, \
[xmin:xmax] f3(x) w l ls 9 notitle, \
[xmin:xmax] f4(x) w l ls 9 notitle, \
[xmin:xmax] f5(x) w l ls 9 notitle, \
[xmin:xmax] f6(x) w l ls 9 notitle, \
[xmin:xmax] f7(x) w l ls 9 notitle, \
[xmin:xmax] f8(x) w l ls 9 notitle, \
[xmin:xmax] f9(x) w l ls 9 notitle, \
[xmin:xmax] f10(x) w l ls 9 notitle, \
[xmin:xmax] f11(x) w l ls 9 notitle, \
[xmin:xmax] f12(x) w l ls 9 notitle, \
[xmin:xmax] f13(x) w l ls 9 notitle, \
[xmin:xmax] f14(x) w l ls 9 notitle, \
[xmin:xmax] f15(x) w l ls 9 notitle, \
[xmin:xmax] f16(x) w l ls 9 notitle, \
[xmin:xmax] f17(x) w l ls 9 notitle, \
[xmin:xmax] f18(x) w l ls 9 notitle, \
[xmin:xmax] f19(x) w l ls 9 notitle, \
[xmin:xmax] f20(x) w l ls 9 notitle, \
[xmin:xmax] f21(x) w l ls 9 notitle, \
[xmin:xmax] f22(x) w l ls 9 notitle, \
[xmin:xmax] f23(x) w l ls 9 notitle, \
[xmin:xmax] f24(x) w l ls 9 notitle
[xmin0:xmax0] f0(x) w l ls 9 notitle, \
[xmin1:xmax1] f1(x) w l ls 9 notitle, \
[xmin2:xmax2] f2(x) w l ls 9 notitle, \
[xmin3:xmax3] f3(x) w l ls 9 notitle, \
[xmin4:xmax4] f4(x) w l ls 9 notitle, \
[xmin5:xmax5] f5(x) w l ls 9 notitle, \
[xmin6:xmax6] f6(x) w l ls 9 notitle, \
[xmin7:xmax7] f7(x) w l ls 9 notitle, \
[xmin8:xmax8] f8(x) w l ls 9 notitle, \
[xmin9:xmax9] f9(x) w l ls 9 notitle, \
[xmin10:xmax10] f10(x) w l ls 9 notitle, \
[xmin11:xmax11] f11(x) w l ls 9 notitle, \
[xmin12:xmax12] f12(x) w l ls 9 notitle, \
[xmin13:xmax13] f13(x) w l ls 9 notitle, \
[xmin14:xmax14] f14(x) w l ls 9 notitle, \
[xmin15:xmax15] f15(x) w l ls 9 notitle, \
[xmin16:xmax16] f16(x) w l ls 9 notitle, \
[xmin17:xmax17] f17(x) w l ls 9 notitle, \
[xmin18:xmax18] f18(x) w l ls 9 notitle, \
[xmin19:xmax19] f19(x) w l ls 9 notitle, \
[xmin20:xmax20] f20(x) w l ls 9 notitle, \
[xmin21:xmax21] f21(x) w l ls 9 notitle, \
[xmin22:xmax22] f22(x) w l ls 9 notitle, \
[xmin23:xmax23] f23(x) w l ls 9 notitle, \
[xmin24:xmax24] f24(x) w l ls 9 notitle
###################################################################################
###################################################################################

380
HF_cc-pvdz/fit_eq_1.gnu Normal file
View File

@ -0,0 +1,380 @@
#!/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 'fit_eq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
xmin=0.80
xmax=1.10
set xrange[0.5:6.0]
# VIEW 1:
set yrange[-100.25:-99.85]
###################################################################################
###################################################################################
set format y "%.1f"
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 9 dt 1 lw 2 linecolor rgb "violet"
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" 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 style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
# check if file exists
file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'"))
D0=0.0;a0=1.0;xe0=1.0;C0=0.0
D1=0.0;a1=1.0;xe1=1.0;C1=0.0
D2=0.0;a2=1.0;xe2=1.0;C2=0.0
D3=0.0;a3=1.0;xe3=1.0;C3=0.0
D4=0.0;a4=1.0;xe4=1.0;C4=0.0
D5=0.0;a5=1.0;xe5=1.0;C5=0.0
D6=0.0;a6=1.0;xe6=1.0;C6=0.0
D7=0.0;a7=1.0;xe7=1.0;C7=0.0
D8=0.0;a8=1.0;xe8=1.0;C8=0.0
D9=0.0;a9=1.0;xe9=1.0;C9=0.0
D10=0.0;a10=1.0;xe10=1.0;C10=0.0
D11=0.0;a11=1.0;xe11=1.0;C11=0.0
D12=0.0;a12=1.0;xe12=1.0;C12=0.0
D13=0.0;a13=1.0;xe13=1.0;C13=0.0
D14=0.0;a14=1.0;xe14=1.0;C14=0.0
D15=0.0;a15=1.0;xe15=1.0;C15=0.0
D16=0.0;a16=1.0;xe16=1.0;C16=0.0
D17=0.0;a17=1.0;xe17=1.0;C17=0.0
D18=0.0;a18=1.0;xe18=1.0;C18=0.0
D19=0.0;a19=1.0;xe19=1.0;C19=0.0
D20=0.0;a20=1.0;xe20=1.0;C20=0.0
D21=0.0;a21=1.0;xe21=1.0;C21=0.0
D22=0.0;a22=1.0;xe22=1.0;C22=0.0
D23=0.0;a23=1.0;xe23=1.0;C23=0.0
D24=0.0;a24=1.0;xe24=1.0;C24=0.0
# function for fitting
f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
filename='pes_fci.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D0=last_y-C0
fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
}
f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
filename='pes_rhf.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D1=last_y-C1
fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
}
f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
filename='pes_CISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D2=last_y-C2
fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
}
f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
filename='pes_CISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D3=last_y-C3
fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
}
f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
filename='pes_CISDTQ.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D4=last_y-C4
fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
}
f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
filename='pes_s0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D5=last_y-C5
fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
}
f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
filename='pes_s2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D6=last_y-C6
fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
}
f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
filename='pes_s4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D7=last_y-C7
fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
}
f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
filename='pes_CIo1.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D8=last_y-C8
fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
}
f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
filename='pes_CIo1.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D9=last_y-C9
fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
}
f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
filename='pes_CIo2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D10=last_y-C10
fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
}
f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
filename='pes_CIo2.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D11=last_y-C11
fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
}
f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
filename='pes_CIo3.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D12=last_y-C12
fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
}
f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
filename='pes_CIo3.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D13=last_y-C13
fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
}
f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
filename='pes_CIo4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D14=last_y-C14
fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
}
f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
filename='pes_ooCIS.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D15=last_y-C15
fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
}
f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D16=last_y-C16
fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
}
f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D17=last_y-C17
fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
}
f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D18=last_y-C18
fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
}
f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D19=last_y-C19
fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19
}
f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20
filename='pes_ooCIo1.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D20=last_y-C20
fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20
}
f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21
filename='pes_ooCIo1.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D21=last_y-C21
fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21
}
f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22
filename='pes_ooCIo2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D22=last_y-C22
fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22
}
f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23
filename='pes_ooCIo2.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D23=last_y-C23
fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23
}
f24(x) = D24*(1-exp(-a24*(x-xe24)))**2+C24
filename='pes_ooCIo3.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a24=1.0; xe24=STATS_pos_min_y; C24=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D24=last_y-C24
fit [xmin:xmax] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24
}
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'pes_rhf.dat' w lp ls 1 notitle, \
'pes_CISD.dat' w lp ls 3 notitle, \
'pes_CISDT.dat' w lp ls 3 notitle, \
'pes_CISDTQ.dat' w lp ls 3 notitle, \
'pes_s0.dat' w lp ls 8 notitle, \
'pes_s2.dat' w lp ls 8 notitle, \
'pes_s4.dat' w lp ls 8 notitle, \
'pes_CIo1.dat' w lp ls 4 notitle, \
'pes_CIo1.5.dat' w lp ls 5 notitle, \
'pes_CIo2.dat' w lp ls 4 notitle, \
'pes_CIo2.5.dat' w lp ls 5 notitle, \
'pes_CIo3.dat' w lp ls 4 notitle, \
'pes_CIo3.5.dat' w lp ls 5 notitle, \
'pes_CIo4.dat' w lp ls 4 notitle, \
'pes_ooCIS.dat' w lp ls 13 notitle, \
'pes_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 notitle, \
'pes_ooCIs0.dat' w lp ls 18 notitle, \
'pes_ooCIs2.dat' w lp ls 18 notitle, \
'pes_ooCIo1.dat' w lp ls 14 notitle, \
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
'pes_ooCIo2.dat' w lp ls 14 notitle, \
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
'pes_ooCIo3.dat' w lp ls 14 notitle, \
'pes_fci.dat' w lp ls 2 notitle, \
[xmin:xmax] f0(x) w l ls 9 notitle, \
[xmin:xmax] f1(x) w l ls 9 notitle, \
[xmin:xmax] f2(x) w l ls 9 notitle, \
[xmin:xmax] f3(x) w l ls 9 notitle, \
[xmin:xmax] f4(x) w l ls 9 notitle, \
[xmin:xmax] f5(x) w l ls 9 notitle, \
[xmin:xmax] f6(x) w l ls 9 notitle, \
[xmin:xmax] f7(x) w l ls 9 notitle, \
[xmin:xmax] f8(x) w l ls 9 notitle, \
[xmin:xmax] f9(x) w l ls 9 notitle, \
[xmin:xmax] f10(x) w l ls 9 notitle, \
[xmin:xmax] f11(x) w l ls 9 notitle, \
[xmin:xmax] f12(x) w l ls 9 notitle, \
[xmin:xmax] f13(x) w l ls 9 notitle, \
[xmin:xmax] f14(x) w l ls 9 notitle, \
[xmin:xmax] f15(x) w l ls 9 notitle, \
[xmin:xmax] f16(x) w l ls 9 notitle, \
[xmin:xmax] f17(x) w l ls 9 notitle, \
[xmin:xmax] f18(x) w l ls 9 notitle, \
[xmin:xmax] f19(x) w l ls 9 notitle, \
[xmin:xmax] f20(x) w l ls 9 notitle, \
[xmin:xmax] f21(x) w l ls 9 notitle, \
[xmin:xmax] f22(x) w l ls 9 notitle, \
[xmin:xmax] f23(x) w l ls 9 notitle, \
[xmin:xmax] f24(x) w l ls 9 notitle
###################################################################################
###################################################################################
pause -1

11
HF_cc-pvtz/pes_s4.dat
View File

@ -23,4 +23,13 @@
1.7 -100.17228825
1.8 -100.15767337
1.9 -100.14555518
2.0 -100.13571101
2.0 -100.13571100
2.1 -100.12786297
2.2 -100.12170629
2.3 -100.11694611
2.4 -100.11330878
2.5 -100.11055738
2.6 -100.10849486
2.7 -100.10698502
2.8 -100.10581861
2.9 -100.10497295

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Manuscript/ethylene_freq.pdf
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Manuscript/ethylene_pes.pdf
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Manuscript/ethylene_pes_error.pdf
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Manuscript/ethylene_xe.pdf
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Manuscript/freq.pdf
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6
Manuscript/seniority.tex
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@ -460,7 +460,11 @@ This project has received funding from the European Research Council (ERC) under
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Potential energy curves, energy differences with respect to FCI results, non-parallelity errors, distance errors, vibrational frequencies, and equilibrium geometries,
according to the three classes of CI methods (excitation-based CI, seniority-based CI, and hierarchy-based CI),
computed for \ce{HF}, \ce{F2}, ethylene, \ce{N2}, \ce{H4}, and \ce{H8}.
with Hartree-Fock orbitals and with optimized orbitals,
computed for \ce{HF}, \ce{F2}, ethylene, \ce{N2}, \ce{H4}, and \ce{H8}, with the cc-pVDZ basis set,
and also for \ce{HF}, with cc-pVDZ, cc-pVTZ, cc-pVQZ basis sets.
Equilibrium geometry of ethylene,
and details about the fitting of potential energy curves.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section*{Data availability statement}

18
Manuscript/sup.tex
View File

@ -1,5 +1,6 @@
\documentclass[aip,jcp,preprint,noshowkeys,superscriptaddress]{revtex4-1}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts}
\usepackage{siunitx}[=v2]
\usepackage[version=4]{mhchem}
%\usepackage{natbib}
%\bibliographystyle{achemso}
@ -15,7 +16,7 @@
\newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}}
\newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}}
\newcommand{\ant}[1]{\textcolor{orange}{#1}}
\newcommand{\SI}{\textcolor{blue}{Supporting Information}}
\newcommand{\SupInf}{\textcolor{blue}{Supporting Information}}
\newcommand{\mc}{\multicolumn}
\newcommand{\fnm}{\footnotemark}
@ -43,7 +44,7 @@
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
\title{Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree}
\title{Supporting Information of ``Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree''}
\author{F\'abris Kossoski}
\email{fkossoski@irsamc.ups-tlse.fr}
@ -72,11 +73,14 @@
%\label{sec:comp_details}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\vspace{20cm}
%x
%\newpage
%x
%\newpage
Vibrational frequencies and equilibrium geometries were obtained by fitting the computed potential energy curves limited to the Franck-Condon region with a Morse potential.
The following intervals have been considered for the fitting:
\SI{0.8}{\angstrom} to \SI{1.3}{\angstrom} (\ce{HF}),
\SI{1.25}{\angstrom} to \SI{1.65}{\angstrom} (\ce{F2}),
\SI{2.2}{\bohr} to \SI{2.9}{\bohr} (ethylene),
\SI{0.95}{\angstrom} to \SI{1.3}{\angstrom} (\ce{N2}),
\SI{1.45}{\bohr} to \SI{1.95}{\bohr} (\ce{H4}),
\SI{1.6}{\bohr} to \SI{2.05}{\bohr} (\ce{H8}).
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{Equilibrium geometry of ethylene}

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Manuscript/xe.pdf
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2
ethylene_cc-pvdz/fit_eq.gnu
View File

@ -35,7 +35,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel "Distance ({\305})"
set xlabel "Distance (a_{0})"
set ylabel 'Energy (Hartree)'
# check if file exists

2
ethylene_cc-pvdz/fit_eq_1.gnu
View File

@ -34,7 +34,7 @@ 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 9 dt 1 lw 1 linecolor rgb "purple"
set xlabel "Distance ({\305})"
set xlabel "Distance (a_{0})"
set ylabel 'Energy (Hartree)'
# function for fitting

7
ethylene_cc-pvdz/freq.gnu
View File

@ -15,8 +15,8 @@ set encoding iso_8859_1
#set xrange[-0.1:4.1]
#set xtics 1
# VIEW 1:
set yrange[780:900]
set ytics 20
set yrange[1500:1700]
set ytics 50
mass1=14.0156500642
mass2=14.0156500642
#set format y "%.2f"
@ -65,7 +65,8 @@ mole = 6.02214076e23
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
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 / bohr
#fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
###################################################################################

2
ethylene_cc-pvdz/plot_error.gnu
View File

@ -46,7 +46,7 @@ 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 xlabel "Distance (a_{0})"
set ylabel 'Energy error (Hartree)'
###################################################################################

2
ethylene_cc-pvdz/plot_error_1.gnu
View File

@ -37,7 +37,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "forest-green"
set style line 15 dt 2 lw 2 linecolor rgb "forest-green"
set xlabel 'Distance (angstrom)'
set xlabel "Distance (a_{0})"
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \

2
ethylene_cc-pvdz/plot_pes.gnu
View File

@ -45,7 +45,7 @@ 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 xlabel "Distance (a_{0})"
set ylabel 'Energy (Hartree)'
# get the relation of x- and y-range

2
ethylene_cc-pvdz/plot_pes_1.gnu
View File

@ -31,7 +31,7 @@ set style line 13 dt 1 lw 2 linecolor rgb "red"
set style line 14 dt 1 lw 2 linecolor rgb "forest-green"
set style line 15 dt 2 lw 2 linecolor rgb "forest-green"
set xlabel 'Distance (angstrom)'
set xlabel "Distance (a_{0})"
set ylabel 'Energy (Hartree)'
# get the relation of x- and y-range

22
ethylene_cc-pvdz/xe.gnu
View File

@ -19,9 +19,9 @@ set xtics 10**3
set mxtics 1
# VIEW 1:
set yrange[2.49:2.57]
set format y "%.2f"
set yrange[1.32:1.36]
set ytics 0.01
set format y "%.2f"
###################################################################################
###################################################################################
@ -50,14 +50,16 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel "Equilibrium distance ({\305})"
bohr = 1./1.8897161646321
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \
plot 'det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \
'det_xe_CI.dat' u 1:($3*bohr) w lp ls 3 notitle, \
'det_xe_CIs.dat' u 1:($3*bohr) w lp ls 8 notitle, \
'det_xe_CIo.dat' u 1:($3*bohr) w lp ls 4 notitle#, \
# 'xe_ooCI.dat' w lp ls 13 notitle, \
# 'xe_ooCIo.dat' w lp ls 14 notitle
@ -65,10 +67,10 @@ unset ylabel
unset label
set format y ""
plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \
'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \
'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle
plot 'det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \
'det_xe_ooCI.dat' u 1:($3*bohr) w lp ls 13 notitle, \
'det_xe_ooCIs.dat' u 1:($3*bohr) w lp ls 18 notitle, \
'det_xe_ooCIo.dat' u 1:($3*bohr) w lp ls 14 notitle
###################################################################################
###################################################################################

6
plot_all/freq.gnu
View File

@ -98,14 +98,14 @@ plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notit
set xrange[1:1e11]
#set xtics 10**3
set yrange[780:900]
set ytics 20
set yrange[1500:1700]
set ytics 50
nel=12
nel=1
mass1=14.0156500642
mass2=14.0156500642
mu=mass1*mass2/(mass1+mass2)*amu
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 / bohr
plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'../ethylene_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
'../ethylene_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \

6
plot_all/freq_opt.gnu
View File

@ -98,14 +98,14 @@ plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notit
set xrange[1:1e11]
#set xtics 10**3
set yrange[780:900]
set ytics 20
set yrange[1500:1700]
set ytics 50
nel=12
nel=1
mass1=14.0156500642
mass2=14.0156500642
mu=mass1*mass2/(mass1+mass2)*amu
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 / bohr
plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'../ethylene_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
'../ethylene_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \

19
plot_all/xe.gnu
View File

@ -61,6 +61,7 @@ set xtics 10**2
set yrange[0.89:0.93]
set format y "%.2f"
set ytics 0.01
set ylabel 'Equilibrium geometry ({\305})'
nel=8
nel=1
plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
@ -81,20 +82,22 @@ plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../F2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'../F2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
bohr = 1./1.8897161646321
set xrange[1:1e11]
#set xtics 10**3
set yrange[2.49:2.57]
set yrange[1.32:1.36]
set ytics 0.01
set format y "%.2f"
set ytics 0.02
set ylabel 'Equilibrium geometry ({\305})'
nel=12
nel=1
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../ethylene_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
'../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \
'../ethylene_cc-pvdz/det_xe_CI.dat' u 1:($3*bohr) w lp ls 3 notitle, \
'../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:($3*bohr) w lp ls 8 notitle, \
'../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:($3*bohr) w lp ls 4 notitle
unset ylabel
set xrange[1:1e9]
set yrange[1.07:1.13]
set format y "%.2f"
@ -111,12 +114,14 @@ set xrange[1:1e5]
set yrange[1.67:1.71]
set format y "%.2f"
set ytics 0.01
set ylabel 'Equilibrium geometry (a_{0})'
nel=4
nel=1
plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../H4_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
'../H4_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'../H4_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
unset ylabel
set xrange[1:1e9]
#set xtics 10**3

19
plot_all/xe_opt.gnu
View File

@ -61,6 +61,7 @@ set xtics 10**2
set yrange[0.89:0.93]
set format y "%.2f"
set ytics 0.01
set ylabel 'Equilibrium geometry ({\305})'
nel=8
nel=1
plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
@ -81,20 +82,22 @@ plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../F2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
'../F2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
bohr = 1./1.8897161646321
set xrange[1:1e11]
#set xtics 10**3
set yrange[2.49:2.57]
set yrange[1.32:1.36]
set ytics 0.01
set format y "%.2f"
set ytics 0.02
set ylabel 'Equilibrium geometry ({\305})'
nel=12
nel=1
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
'../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
'../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \
'../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:($3*bohr) w lp ls 3 notitle, \
'../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:($3*bohr) w lp ls 8 notitle, \
'../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:($3*bohr) w lp ls 4 notitle
unset ylabel
set xrange[1:1e9]
set yrange[1.07:1.13]
set format y "%.2f"
@ -111,12 +114,14 @@ set xrange[1:1e5]
set yrange[1.67:1.71]
set format y "%.2f"
set ytics 0.01
set ylabel 'Equilibrium geometry (a_{0})'
nel=4
nel=1
plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../H4_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
'../H4_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
'../H4_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
unset ylabel
set xrange[1:1e9]
#set xtics 10**3