diff --git a/H4_cc-pvdz/fit_eq.gnu b/H4_cc-pvdz/fit_eq.gnu
index dc9f586..af4d219 100644
--- a/H4_cc-pvdz/fit_eq.gnu
+++ b/H4_cc-pvdz/fit_eq.gnu
@@ -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
diff --git a/H4_cc-pvdz/fit_eq_0.gnu b/H4_cc-pvdz/fit_eq_0.gnu
index 845ce33..21f63a3 100644
--- a/H4_cc-pvdz/fit_eq_0.gnu
+++ b/H4_cc-pvdz/fit_eq_0.gnu
@@ -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
diff --git a/H4_cc-pvdz/xe.gnu b/H4_cc-pvdz/xe.gnu
index d6d0001..e9afe63 100644
--- a/H4_cc-pvdz/xe.gnu
+++ b/H4_cc-pvdz/xe.gnu
@@ -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})"
 
 ###################################################################################
 ###################################################################################
diff --git a/H8_cc-pvdz/xe.gnu b/H8_cc-pvdz/xe.gnu
index 2bf3073..4b4b840 100644
--- a/H8_cc-pvdz/xe.gnu
+++ b/H8_cc-pvdz/xe.gnu
@@ -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})"
 
 ###################################################################################
 ###################################################################################
diff --git a/HF_cc-pvdz/fit_eq.gnu b/HF_cc-pvdz/fit_eq.gnu
index 7d7bf51..073e01f 100644
--- a/HF_cc-pvdz/fit_eq.gnu
+++ b/HF_cc-pvdz/fit_eq.gnu
@@ -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
 
 ###################################################################################
 ###################################################################################
diff --git a/HF_cc-pvdz/fit_eq_1.gnu b/HF_cc-pvdz/fit_eq_1.gnu
new file mode 100644
index 0000000..7d7bf51
--- /dev/null
+++ b/HF_cc-pvdz/fit_eq_1.gnu
@@ -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
diff --git a/HF_cc-pvtz/pes_s4.dat b/HF_cc-pvtz/pes_s4.dat
index 74f7f68..04aa1ad 100644
--- a/HF_cc-pvtz/pes_s4.dat
+++ b/HF_cc-pvtz/pes_s4.dat
@@ -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
diff --git a/Manuscript/ethylene_freq.pdf b/Manuscript/ethylene_freq.pdf
index 56a72e3..33e2bf6 100644
Binary files a/Manuscript/ethylene_freq.pdf and b/Manuscript/ethylene_freq.pdf differ
diff --git a/Manuscript/ethylene_pes.pdf b/Manuscript/ethylene_pes.pdf
index adae669..e1f8f4f 100644
Binary files a/Manuscript/ethylene_pes.pdf and b/Manuscript/ethylene_pes.pdf differ
diff --git a/Manuscript/ethylene_pes_error.pdf b/Manuscript/ethylene_pes_error.pdf
index ec00ad7..60898eb 100644
Binary files a/Manuscript/ethylene_pes_error.pdf and b/Manuscript/ethylene_pes_error.pdf differ
diff --git a/Manuscript/ethylene_xe.pdf b/Manuscript/ethylene_xe.pdf
index 61f480e..6e19a61 100644
Binary files a/Manuscript/ethylene_xe.pdf and b/Manuscript/ethylene_xe.pdf differ
diff --git a/Manuscript/freq.pdf b/Manuscript/freq.pdf
index 9ef284c..10d808b 100644
Binary files a/Manuscript/freq.pdf and b/Manuscript/freq.pdf differ
diff --git a/Manuscript/freq_opt.pdf b/Manuscript/freq_opt.pdf
new file mode 100644
index 0000000..79f7d82
Binary files /dev/null and b/Manuscript/freq_opt.pdf differ
diff --git a/Manuscript/seniority.tex b/Manuscript/seniority.tex
index 46eaf20..bdc5574 100644
--- a/Manuscript/seniority.tex
+++ b/Manuscript/seniority.tex
@@ -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}
diff --git a/Manuscript/sup.tex b/Manuscript/sup.tex
index 5ee5f3d..a9b8f4c 100644
--- a/Manuscript/sup.tex
+++ b/Manuscript/sup.tex
@@ -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}
diff --git a/Manuscript/xe.pdf b/Manuscript/xe.pdf
index 9cf0919..26a8368 100644
Binary files a/Manuscript/xe.pdf and b/Manuscript/xe.pdf differ
diff --git a/Manuscript/xe_opt.pdf b/Manuscript/xe_opt.pdf
new file mode 100644
index 0000000..943aa89
Binary files /dev/null and b/Manuscript/xe_opt.pdf differ
diff --git a/ethylene_cc-pvdz/fit_eq.gnu b/ethylene_cc-pvdz/fit_eq.gnu
index 3e416a9..230dacd 100644
--- a/ethylene_cc-pvdz/fit_eq.gnu
+++ b/ethylene_cc-pvdz/fit_eq.gnu
@@ -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
diff --git a/ethylene_cc-pvdz/fit_eq_1.gnu b/ethylene_cc-pvdz/fit_eq_1.gnu
index dfc7935..4ae1537 100644
--- a/ethylene_cc-pvdz/fit_eq_1.gnu
+++ b/ethylene_cc-pvdz/fit_eq_1.gnu
@@ -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
diff --git a/ethylene_cc-pvdz/freq.gnu b/ethylene_cc-pvdz/freq.gnu
index 4e17775..2b8a42d 100644
--- a/ethylene_cc-pvdz/freq.gnu
+++ b/ethylene_cc-pvdz/freq.gnu
@@ -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
 
 ###################################################################################
 ###################################################################################
diff --git a/ethylene_cc-pvdz/plot_error.gnu b/ethylene_cc-pvdz/plot_error.gnu
index 38fb262..a44dff5 100644
--- a/ethylene_cc-pvdz/plot_error.gnu
+++ b/ethylene_cc-pvdz/plot_error.gnu
@@ -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)'
 
 ###################################################################################
diff --git a/ethylene_cc-pvdz/plot_error_1.gnu b/ethylene_cc-pvdz/plot_error_1.gnu
index 7036a18..0da78b3 100644
--- a/ethylene_cc-pvdz/plot_error_1.gnu
+++ b/ethylene_cc-pvdz/plot_error_1.gnu
@@ -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, \
diff --git a/ethylene_cc-pvdz/plot_pes.gnu b/ethylene_cc-pvdz/plot_pes.gnu
index 87dc02d..b5e11fe 100644
--- a/ethylene_cc-pvdz/plot_pes.gnu
+++ b/ethylene_cc-pvdz/plot_pes.gnu
@@ -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
diff --git a/ethylene_cc-pvdz/plot_pes_1.gnu b/ethylene_cc-pvdz/plot_pes_1.gnu
index 70711fd..46923e0 100644
--- a/ethylene_cc-pvdz/plot_pes_1.gnu
+++ b/ethylene_cc-pvdz/plot_pes_1.gnu
@@ -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
diff --git a/ethylene_cc-pvdz/xe.gnu b/ethylene_cc-pvdz/xe.gnu
index 3f99cdc..151020f 100644
--- a/ethylene_cc-pvdz/xe.gnu
+++ b/ethylene_cc-pvdz/xe.gnu
@@ -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
 
 ###################################################################################
 ###################################################################################
diff --git a/plot_all/freq.gnu b/plot_all/freq.gnu
index 9c08c3c..2bd7cc8 100644
--- a/plot_all/freq.gnu
+++ b/plot_all/freq.gnu
@@ -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, \
diff --git a/plot_all/freq_opt.gnu b/plot_all/freq_opt.gnu
index 88de1e7..0049b7e 100644
--- a/plot_all/freq_opt.gnu
+++ b/plot_all/freq_opt.gnu
@@ -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, \
diff --git a/plot_all/xe.gnu b/plot_all/xe.gnu
index 269d820..66d0087 100644
--- a/plot_all/xe.gnu
+++ b/plot_all/xe.gnu
@@ -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
diff --git a/plot_all/xe_opt.gnu b/plot_all/xe_opt.gnu
index e07cf53..1d0b261 100644
--- a/plot_all/xe_opt.gnu
+++ b/plot_all/xe_opt.gnu
@@ -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