diff --git a/Be2_cc-pvtz/compute_NPE.pl b/Be2_cc-pvtz/compute_NPE.pl
new file mode 100755
index 0000000..9a74955
--- /dev/null
+++ b/Be2_cc-pvtz/compute_NPE.pl
@@ -0,0 +1,98 @@
+#!/usr/bin/perl
+
+use warnings;
+use strict;
+use List::Util qw(min max);
+
+my $case = $ARGV[0];
+my $xcut = $ARGV[1];
+
+my(@files,@index,$outfile);
+
+if($case==1){
+@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_CIo.dat";
+}
+elsif($case==2){
+@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_ooCIo.dat";
+}
+elsif($case==3){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
+@index = qw( 0 1 2 3 4);
+$outfile = "stat_CI.dat";
+}
+elsif($case==4){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
+@index = qw( 0 1 2 3);
+$outfile = "stat_ooCI.dat";
+}
+else{
+print "case variable not recognized \n";
+die;
+}
+
+my $fci_file = 'pes_fci.dat';
+
+my $n_files = @files;
+
+my (@x0, @y0);
+my ($x, $y, $dy);
+my ($i, $n);
+
+$n=0;
+open(Fi, '<', $fci_file) or die $!;
+  while(<Fi>){
+    my @line =  split( /\s+/, $_ );
+    $n++;
+    $x0[$n] = $line[0];
+    $y0[$n] = $line[1];
+    if($x0[$n]>$xcut){last};
+  }
+close(Fi);
+
+  if(-e $outfile){unlink $outfile};
+	
+  open(Fo, '>>', $outfile) or die $!;
+  for ( my $j = 0; $j < $n_files; $j++ ){
+
+    if(-e $files[$j]){
+
+      my $maxy = -1e99;
+      my $miny =  1e99;
+
+      #     my $m=0;
+      #     open(Fi, '<', $files[$j]) or die $!;
+      #       while(<Fi>){
+      #         $m++;
+      #       }
+      #     close(Fi);
+
+      #          if($m==$n){
+        my $m=0;
+        open(Fi, '<', $files[$j]) or die $!;
+          while(<Fi>){
+            my @line =  split( /\s+/, $_ );
+            $m++;
+            $x = $line[0];
+            $y = $line[1];
+            $dy    = $y - $y0[$m];
+            $maxy = max($maxy,$dy);
+            $miny = min($miny,$dy);
+	    if($x==$xcut){last};
+          }
+        close(Fi);
+
+        if($x==$xcut){
+          my $npe = $maxy - $miny;
+          my $closeness = $maxy + $miny;
+          print Fo "$index[$j]  $npe  $closeness  $maxy  $miny \n";
+	}
+	#     }
+
+    }
+
+  }
+  close(Fo);
diff --git a/Be2_cc-pvtz/cp_to_manuscript.sh b/Be2_cc-pvtz/cp_to_manuscript.sh
new file mode 100755
index 0000000..a4382c5
--- /dev/null
+++ b/Be2_cc-pvtz/cp_to_manuscript.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+mol='be2'
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf   $path/${mol}_pes.pdf
+cp plot_error.pdf $path/${mol}_pes_error.pdf
+cp plot_stat.pdf  $path/${mol}_pes_stat.pdf
+cp xe.pdf         $path/${mol}_xe.pdf
diff --git a/Be2_cc-pvtz/fit_eq.gnu b/Be2_cc-pvtz/fit_eq.gnu
new file mode 100644
index 0000000..6237556
--- /dev/null
+++ b/Be2_cc-pvtz/fit_eq.gnu
@@ -0,0 +1,301 @@
+#!/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:
+set xrange[2.0:10.0]
+xmin=2.10
+xmax=2.60
+
+# VIEW 1:
+#set yrange[-29.256:-29.238]
+set yrange[-29.26:-29.1]
+###################################################################################
+###################################################################################
+
+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 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 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=2.0;xe0=1.0;C0=0.0
+D1=0.0;a1=2.0;xe1=1.0;C1=0.0
+D2=0.0;a2=2.0;xe2=1.0;C2=0.0
+D3=0.0;a3=2.0;xe3=1.0;C3=0.0
+D4=0.0;a4=2.0;xe4=1.0;C4=0.0
+D5=0.0;a5=2.0;xe5=1.0;C5=0.0
+D6=0.0;a6=2.0;xe6=1.0;C6=0.0
+D7=0.0;a7=2.0;xe7=1.0;C7=0.0
+D8=0.0;a8=2.0;xe8=1.0;C8=0.0
+D9=0.0;a9=2.0;xe9=1.0;C9=0.0
+D10=0.0;a10=2.0;xe10=1.0;C10=0.0
+D11=0.0;a11=2.0;xe11=1.0;C11=0.0
+D12=0.0;a12=2.0;xe12=1.0;C12=0.0
+D13=0.0;a13=2.0;xe13=1.0;C13=0.0
+D14=0.0;a14=2.0;xe14=1.0;C14=0.0
+D15=0.0;a15=2.0;xe15=1.0;C15=0.0
+D16=0.0;a16=2.0;xe16=1.0;C16=0.0
+D17=0.0;a17=2.0;xe17=1.0;C17=0.0
+D18=0.0;a18=2.0;xe18=1.0;C18=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=2.0; 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=2.0; 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=2.0; 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=2.0; 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=2.0; 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_CIo1.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a5=2.0; 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
+print D4, a5, xe5, 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_CIo1.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a6=2.0; 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_CIo2.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a7=2.0; 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_CIo2.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a8=2.0; 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_CIo3.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a9=2.0; 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_CIo3.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a10=2.0; 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_CIo4.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a11=2.0; 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_ooCISD.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a12=2.0; 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_ooCISDT.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a13=2.0; 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_ooCIo1.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a14=2.0; 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_ooCIo1.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a15=2.0; 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_ooCIo2.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a16=2.0; 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_ooCIo2.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a17=2.0; 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_ooCIo3.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a18=2.0; 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
+}
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 13 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 13 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
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/Be2_cc-pvtz/fit_eq.sh b/Be2_cc-pvtz/fit_eq.sh
new file mode 100755
index 0000000..020ed9b
--- /dev/null
+++ b/Be2_cc-pvtz/fit_eq.sh
@@ -0,0 +1,62 @@
+#!/bin/bash
+
+if [ -f "fit.log" ]; then
+  rm "fit.log"
+fi
+
+gnuplot fit_eq.gnu
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
+        sed 's/xe0 /FCI      /g' |
+        sed 's/xe1 /RHF      /g' |
+        sed 's/xe2 /hfCISD   /g' |
+        sed 's/xe3 /hfCISDT  /g' |
+        sed 's/xe4 /hfCISDTQ /g' |
+        sed 's/xe5 /hfCIo1   /g' |
+        sed 's/xe6 /hfCIo1.5 /g' |
+        sed 's/xe7 /hfCIo2   /g' |
+        sed 's/xe8 /hfCIo2.5 /g' |
+        sed 's/xe9 /hfCIo3   /g' |
+        sed 's/xe10/hfCIo3.5 /g' |
+        sed 's/xe11/hfCIo4   /g' |
+        sed 's/xe12/ooCISD   /g' |
+        sed 's/xe13/ooCISDT  /g' |
+        sed 's/xe14/ooCIo1   /g' |
+        sed 's/xe15/ooCIo1.5 /g' |
+        sed 's/xe16/ooCIo2   /g' |
+        sed 's/xe17/ooCIo2.5 /g' |
+        sed 's/xe18/ooCIo3   /g' > xe.dat
+
+
+grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' >  xe_FCI.dat
+grep 'FCI' xe.dat | sed 's/FCI/4.1 /g'  >> xe_FCI.dat
+
+#grep 'RHF'      xe.dat | sed 's/RHF/0 /g'      >  xe_CI.dat
+#grep 'RHF'      xe.dat | sed 's/RHF/1 /g'      >> xe_CI.dat
+grep 'hfCISD '  xe.dat | sed 's/hfCISD/2 /g'   >  xe_CI.dat
+grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g'  >> xe_CI.dat
+grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
+
+#grep 'RHF'     xe.dat | sed 's/RHF/0 /g'     >  xe_ooCI.dat
+#grep 'RHF'     xe.dat | sed 's/RHF/1 /g'     >> xe_ooCI.dat
+grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g'  >  xe_ooCI.dat
+grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
+
+#grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_CIo.dat
+grep 'hfCIo1 '  xe.dat | sed 's/hfCIo1/1 /g'     >  xe_CIo.dat
+grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
+grep 'hfCIo2 '  xe.dat | sed 's/hfCIo2/2 /g'     >> xe_CIo.dat
+grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
+grep 'hfCIo3 '  xe.dat | sed 's/hfCIo3/3 /g'     >> xe_CIo.dat
+grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
+grep 'hfCIo4 '  xe.dat | sed 's/hfCIo4/4 /g'     >> xe_CIo.dat
+
+#grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_ooCIo.dat
+grep 'ooCIo1 '  xe.dat | sed 's/ooCIo1/1 /g'     >  xe_ooCIo.dat
+grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo2 '  xe.dat | sed 's/ooCIo2/2 /g'     >> xe_ooCIo.dat
+grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo3 '  xe.dat | sed 's/ooCIo3/3 /g'     >> xe_ooCIo.dat
+
+#epspdf fit_eq.eps
+#okular fit_eq.pdf
diff --git a/Be2_cc-pvtz/plot.gnu b/Be2_cc-pvtz/plot.gnu
new file mode 100644
index 0000000..d610da2
--- /dev/null
+++ b/Be2_cc-pvtz/plot.gnu
@@ -0,0 +1,57 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+#r=2.3 angs
+
+efci=-29.25540426
+
+set xrange[-0.1:4.1]
+set yrange[1e-5:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 2
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line  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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Energy error (Hartree)'
+
+plot 'r2.3_ciexc.dat'   u 1:($2-efci)  w lp ls  3 notitle, \
+     'r2.3_cio.dat'     u 1:($2-efci)  w lp ls  4 notitle
+
+unset ylabel
+#unset ytics
+unset label
+
+plot 'r2.3_oociexc.dat' u 1:($2-efci)  w lp ls 13 notitle, \
+     'r2.3_oocio.dat'   u 1:($2-efci)  w lp ls 14 notitle
diff --git a/Be2_cc-pvtz/plot.sh b/Be2_cc-pvtz/plot.sh
new file mode 100755
index 0000000..f9f68b6
--- /dev/null
+++ b/Be2_cc-pvtz/plot.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot.gnu
+epspdf plot.eps
+okular plot.pdf
diff --git a/Be2_cc-pvtz/plot_1.gnu b/Be2_cc-pvtz/plot_1.gnu
new file mode 100644
index 0000000..918e1b8
--- /dev/null
+++ b/Be2_cc-pvtz/plot_1.gnu
@@ -0,0 +1,54 @@
+#!/bin/gnuplot
+
+#r=2.3 angs
+
+efci=-29.25540426
+
+#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 \
+    font 'Helvetica,18' linewidth 2
+set output 'plot.eps'
+
+xmin=-0.1
+xmax=3.5
+ymin=0.0
+ymax=1.0
+
+set grid
+
+#set format y "%.0e*10^{%T}"
+set format y "10^{%T}"
+
+#set xrange[-0.1:3.1]
+set xrange[-0.1:4.1]
+#set yrange[0.0:0.2]
+
+set logscale y
+set yrange[1e-5:1]
+#set yrange[1e-4:1.0]
+
+#set xrange[1.9:3.1]
+#set yrange[0.0:0.006]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray60"    pt 13 ps 1.75
+set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps  1.75
+set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+
+set style line 11 dt 1 lw 1.5 linecolor rgb "gray60" 
+set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps  1.75
+set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+
+set xlabel 'Computational scaling'
+set ylabel 'Energy error (Hartree)'
+
+plot 'r2.3_ciexc.dat'   u 1:($2-efci)  w lp ls 3  notitle, \
+     'r2.3_oociexc.dat' u 1:($2-efci)  w l  ls 11 notitle, \
+     'r2.3_oociexc.dat' u 1:($2-efci)  w lp ls 13 notitle, \
+     'r2.3_cio.dat'     u 1:($2-efci)  w lp ls 4  notitle, \
+     'r2.3_oocio.dat'   u 1:($2-efci)  w l  ls 11 notitle, \
+     'r2.3_oocio.dat'   u 1:($2-efci)  w lp ls 14 notitle
+
+#pause -1
diff --git a/Be2_cc-pvtz/plot_error.sh b/Be2_cc-pvtz/plot_error.sh
new file mode 100755
index 0000000..86447b8
--- /dev/null
+++ b/Be2_cc-pvtz/plot_error.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_error.gnu
+epspdf plot_error.eps
+okular plot_error.pdf
diff --git a/Be2_cc-pvtz/plot_error_1.gnu b/Be2_cc-pvtz/plot_error_1.gnu
new file mode 100644
index 0000000..5b700b0
--- /dev/null
+++ b/Be2_cc-pvtz/plot_error_1.gnu
@@ -0,0 +1,64 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_error.png'
+
+set terminal postscript eps size 5.3,3.0 enhanced color \
+    font 'Helvetica,16' linewidth 2
+set output 'plot_error.eps'
+
+xmin=2.0
+xmax=10.0
+ymin=0.0
+ymax=0.15
+
+set xrange[2.0:10.0]
+# VIEW 1
+#set logscale y
+# VIEW 1
+#set yrange[0.0:0.15]
+# VIEW 2
+set yrange[0.0:0.02]
+
+set style line 1 dt 1 lw 2 linecolor rgb "gray"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+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 ylabel 'Energy error (Hartree)'
+
+plot '< paste pes_fci.dat pes_rhf.dat'   using 1:($4-$2) w l ls 1 notitle, \
+     '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_CIo1.dat'   using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo3.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo4.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 13 notitle, \
+     '< paste pes_fci.dat pes_ooCIo1.dat'   using 1:($4-$2) w l ls 15 notitle, \
+     '< paste pes_fci.dat pes_ooCIo1.5.dat'   using 1:($4-$2) w l ls 15 notitle, \
+     '< paste pes_fci.dat pes_ooCIo2.dat'   using 1:($4-$2) w l ls 14 notitle, \
+     '< paste pes_fci.dat pes_fci.dat'   using 1:($4-$2) w l ls 2 notitle
+#    '< paste pes_fci.dat pes_pccd.dat'  using 1:($4-$2) w l ls 6 notitle, \
+#    '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+
+#pause -1
diff --git a/Be2_cc-pvtz/plot_pes.sh b/Be2_cc-pvtz/plot_pes.sh
new file mode 100755
index 0000000..86f7778
--- /dev/null
+++ b/Be2_cc-pvtz/plot_pes.sh
@@ -0,0 +1,6 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+#gnuplot plot_pes_view2.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/Be2_cc-pvtz/plot_pes_1.gnu b/Be2_cc-pvtz/plot_pes_1.gnu
new file mode 100644
index 0000000..6cae90d
--- /dev/null
+++ b/Be2_cc-pvtz/plot_pes_1.gnu
@@ -0,0 +1,99 @@
+#!/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 \
+    font 'Helvetica,16' linewidth 2
+set output 'plot_pes.eps'
+
+xmin=2.0
+xmax=10.0
+ymin=-29.256
+ymax=-29.235
+
+
+set xrange[2.0:10.0]
+# VIEW 1:
+#set yrange[-29.26:-29.1]
+# VIEW 2:
+set yrange[-29.256:-29.235]
+
+
+set style line 1 dt 1 lw 2 linecolor rgb "gray"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+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 ylabel 'Energy (Hartree)'
+
+# get the relation of x- and y-range
+dx = xmax-xmin
+dy = ymax-ymin
+s1 = dx/dy
+# get ratio of axes
+s2 = 3.0/5.3
+# helper function for getting the rotation angle of the labels in degree
+deg(x) = x/pi*180.0
+r(x) = deg(atan(s1*s2*x))
+# function for fitting
+f(x) = a*x+b
+
+#fit [2.5:3.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
+#set label 1 'RHF' at 1.3,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
+
+fit [2.7:3.0] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
+set label 2 'CISD' at 2.8,-29.240 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [3.0:4.0] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
+set label 3 'CISDT' at 3.5,-29.2418 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [3.7:4.3] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
+set label 4 'CISDTQ' at 4.0,-29.2492 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+
+fit [5.0:7.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
+set label 12 'CIo2' at 6.0,-29.2408  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [5.0:7.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
+set label 13 'CIo3' at 6.0,-29.2465 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [5.0:7.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
+set label 14 'CIo4' at 6.0,-29.2485 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
+set label 20 'FCI' at 8.0,-29.24829 rotate by r(a) center tc ls 2 #font 'Verdana,20'
+
+
+plot 'pes_rhf.dat'   w l ls 1 notitle, \
+     'pes_s4.e2.dat' w l ls 3 notitle, \
+     'pes_s6.e3.dat' w l ls 3 notitle, \
+     'pes_CIo1.dat'   w l ls 5 notitle, \
+     'pes_CIo1.5.dat' w l ls 5 notitle, \
+     'pes_CIo2.dat'   w l ls 4 notitle, \
+     'pes_CIo2.5.dat' w l ls 5 notitle, \
+     'pes_CIo3.dat'   w l ls 4 notitle, \
+     'pes_s8.e4.dat' w l ls 3 notitle, \
+     'pes_CIo4.dat'   w l ls 4 notitle, \
+     'pes_ooCIo1.dat'   w l ls 15 notitle, \
+     'pes_ooCISD.dat' w l ls 13 notitle, \
+     'pes_ooCIo1.5.dat'   w l ls 15 notitle, \
+     'pes_ooCIo2.dat'   w l ls 14 notitle, \
+     'pes_ooCIo2.5.dat'   w l ls 15 notitle, \
+     'pes_ooCIo3.dat'   w l ls 14 notitle, \
+     'pes_fci.dat'   w l ls 2 notitle
+#    'pes_pccd.dat'  w l ls 6 notitle, \
+#    'pes_ccsd.dat'  w l ls 6 notitle, \
+#    'pes_ccsdt.dat'  w l ls 6 notitle, \
+#    'pes_g14.dat'   w l ls 5 notitle, \
+#    'pes_s0.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e3.dat' w l ls 1 notitle, \
+#    'pes_s4.e3.dat' w l ls 1 notitle, \
+#    'pes_s0.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e4.dat' w l ls 1 notitle, \
+#    'pes_s4.e4.dat' w l ls 1 notitle, \
+
+#pause -1
diff --git a/Be2_cc-pvtz/plot_pes_view2.gnu b/Be2_cc-pvtz/plot_pes_view2.gnu
new file mode 100644
index 0000000..7317a0d
--- /dev/null
+++ b/Be2_cc-pvtz/plot_pes_view2.gnu
@@ -0,0 +1,116 @@
+#!/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 'plot_pes.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+set xrange[2.0:10.0]
+xmin=2.0
+xmax=10.0
+
+# VIEW 1:
+set yrange[-29.256:-29.235]
+ymin=-29.256
+ymax=-29.235
+
+# VIEW 2:
+set yrange[-29.26:-29.12]
+ymin=-29.26
+ymax=-29.12
+
+###################################################################################
+###################################################################################
+
+set format y "%.2f"
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.20
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.05
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+set style line 3 dt 1 lw 3 linecolor rgb "light-red"
+set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 3 linecolor rgb "orange"
+set style line 7 dt 2 lw 3 linecolor rgb "orange"
+
+set xlabel "Distance ({\305})"
+set ylabel 'Energy (Hartree)'
+
+# get the relation of x- and y-range
+dx = xmax-xmin
+dy = ymax-ymin
+s1 = dx/dy
+# get ratio of axes
+#s2 = 3.0/5.3
+s2 = 5.3/5.3#/2
+# helper function for getting the rotation angle of the labels in degree
+deg(x) = x/pi*180.0
+r(x) = deg(atan(s1*s2*x))
+# function for fitting
+f(x) = a*x+b
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+#fit [2.7:3.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
+#set label 2 'CISD' at 2.8,-29.240 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+#fit [3.0:4.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
+#set label 3 'CISDT' at 3.5,-29.2418 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+#fit [3.7:4.3] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
+#set label 4 'CISDTQ' at 4.0,-29.2492 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+#fit [5.0:7.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
+#set label 12 'CIo2' at 7.0,-29.2408  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+#fit [5.0:7.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
+#set label 13 'CIo3' at 7.0,-29.2465 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+#fit [5.0:7.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
+#set label 14 'CIo4' at 6.0,-29.2485 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+#fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
+#set label 20 'FCI' at 8.0,-29.24829 rotate by r(a) center tc ls 2 #font 'Verdana,20'
+
+plot 'pes_rhf.dat'    w l ls 1 notitle, \
+     'pes_CISD.dat'  w l ls 3 notitle, \
+     'pes_CISDT.dat'  w l ls 3 notitle, \
+     'pes_CIo1.dat'   w l ls 4 notitle, \
+     'pes_CIo1.5.dat' w l ls 5 notitle, \
+     'pes_CIo2.dat'   w l ls 4 notitle, \
+     'pes_CIo2.5.dat' w l ls 5 notitle, \
+     'pes_CIo3.dat'   w l ls 4 notitle, \
+     'pes_fci.dat'    w l ls 2 notitle
+#    'pes_CISDTQ.dat'  w l ls 3 notitle, \
+#    'pes_CIo4.dat'   w l ls 4 notitle, \
+
+unset label
+unset ylabel
+set format y ""
+
+plot 'pes_rhf.dat'      w l ls 1 notitle, \
+     'pes_ooCISD.dat'   w l ls 3 notitle, \
+     'pes_ooCISDT.dat'  w l ls 3 notitle, \
+     'pes_ooCIo1.dat'   w l ls 4 notitle, \
+     'pes_ooCIo1.5.dat' w l ls 5 notitle, \
+     'pes_ooCIo2.dat'   w l ls 4 notitle, \
+     'pes_ooCIo2.5.dat' w l ls 5 notitle, \
+     'pes_ooCIo3.dat'   w l ls 4 notitle, \
+     'pes_fci.dat'      w l ls 2 notitle
+
+###################################################################################
+###################################################################################
+
diff --git a/Be2_cc-pvtz/plot_stat.gnu b/Be2_cc-pvtz/plot_stat.gnu
new file mode 100644
index 0000000..4d608a9
--- /dev/null
+++ b/Be2_cc-pvtz/plot_stat.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[1e-5:1e-1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 1
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($2)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($2)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCI.dat'   u 1:($2)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($2)  w lp ls 14  notitle
diff --git a/Be2_cc-pvtz/plot_stat.sh b/Be2_cc-pvtz/plot_stat.sh
new file mode 100755
index 0000000..0319a62
--- /dev/null
+++ b/Be2_cc-pvtz/plot_stat.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1 10.0
+./compute_NPE.pl 2 10.0
+./compute_NPE.pl 3 10.0
+./compute_NPE.pl 4 10.0
+
+gnuplot plot_stat.gnu
+epspdf plot_stat.eps
+okular plot_stat.pdf
diff --git a/Be2_cc-pvtz/xe.gnu b/Be2_cc-pvtz/xe.gnu
new file mode 100644
index 0000000..6db5cdd
--- /dev/null
+++ b/Be2_cc-pvtz/xe.gnu
@@ -0,0 +1,70 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+#set terminal postscript eps size 5.3,3.0 enhanced color \
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'xe.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+
+# VIEW 1:
+set yrange[2.20:2.50]
+set format y "%.2f"
+###################################################################################
+###################################################################################
+
+set xtics 1
+#set ytics 0.02
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+
+set style line 3  dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
+set style line 4  dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel "Equilibrium distance ({\305})"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_CI.dat'      w lp ls 3  notitle, \
+     'xe_CIo.dat'     w lp ls 4  notitle#, \
+#    'xe_ooCI.dat'    w lp ls 13 notitle, \
+#    'xe_ooCIo.dat'   w lp ls 14 notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_ooCI.dat'    w lp ls 13 notitle, \
+     'xe_ooCIo.dat'   w lp ls 14 notitle
+
+###################################################################################
+###################################################################################
+
+#pause -1
diff --git a/Be2_cc-pvtz/xe.sh b/Be2_cc-pvtz/xe.sh
new file mode 100755
index 0000000..2896546
--- /dev/null
+++ b/Be2_cc-pvtz/xe.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot xe.gnu
+epspdf  xe.eps
+okular  xe.pdf
diff --git a/F2_cc-pvdz/compute_NPE.pl b/F2_cc-pvdz/compute_NPE.pl
new file mode 100755
index 0000000..9a74955
--- /dev/null
+++ b/F2_cc-pvdz/compute_NPE.pl
@@ -0,0 +1,98 @@
+#!/usr/bin/perl
+
+use warnings;
+use strict;
+use List::Util qw(min max);
+
+my $case = $ARGV[0];
+my $xcut = $ARGV[1];
+
+my(@files,@index,$outfile);
+
+if($case==1){
+@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_CIo.dat";
+}
+elsif($case==2){
+@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_ooCIo.dat";
+}
+elsif($case==3){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
+@index = qw( 0 1 2 3 4);
+$outfile = "stat_CI.dat";
+}
+elsif($case==4){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
+@index = qw( 0 1 2 3);
+$outfile = "stat_ooCI.dat";
+}
+else{
+print "case variable not recognized \n";
+die;
+}
+
+my $fci_file = 'pes_fci.dat';
+
+my $n_files = @files;
+
+my (@x0, @y0);
+my ($x, $y, $dy);
+my ($i, $n);
+
+$n=0;
+open(Fi, '<', $fci_file) or die $!;
+  while(<Fi>){
+    my @line =  split( /\s+/, $_ );
+    $n++;
+    $x0[$n] = $line[0];
+    $y0[$n] = $line[1];
+    if($x0[$n]>$xcut){last};
+  }
+close(Fi);
+
+  if(-e $outfile){unlink $outfile};
+	
+  open(Fo, '>>', $outfile) or die $!;
+  for ( my $j = 0; $j < $n_files; $j++ ){
+
+    if(-e $files[$j]){
+
+      my $maxy = -1e99;
+      my $miny =  1e99;
+
+      #     my $m=0;
+      #     open(Fi, '<', $files[$j]) or die $!;
+      #       while(<Fi>){
+      #         $m++;
+      #       }
+      #     close(Fi);
+
+      #          if($m==$n){
+        my $m=0;
+        open(Fi, '<', $files[$j]) or die $!;
+          while(<Fi>){
+            my @line =  split( /\s+/, $_ );
+            $m++;
+            $x = $line[0];
+            $y = $line[1];
+            $dy    = $y - $y0[$m];
+            $maxy = max($maxy,$dy);
+            $miny = min($miny,$dy);
+	    if($x==$xcut){last};
+          }
+        close(Fi);
+
+        if($x==$xcut){
+          my $npe = $maxy - $miny;
+          my $closeness = $maxy + $miny;
+          print Fo "$index[$j]  $npe  $closeness  $maxy  $miny \n";
+	}
+	#     }
+
+    }
+
+  }
+  close(Fo);
diff --git a/F2_cc-pvdz/cp_to_manuscript.sh b/F2_cc-pvdz/cp_to_manuscript.sh
new file mode 100755
index 0000000..0a4f70f
--- /dev/null
+++ b/F2_cc-pvdz/cp_to_manuscript.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+mol='f2'
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf   $path/${mol}_pes.pdf
+cp plot_error.pdf $path/${mol}_pes_error.pdf
+cp plot_stat.pdf  $path/${mol}_pes_stat.pdf
+cp xe.pdf         $path/${mol}_xe.pdf
diff --git a/F2_cc-pvdz/fit_eq.gnu b/F2_cc-pvdz/fit_eq.gnu
new file mode 100644
index 0000000..373e165
--- /dev/null
+++ b/F2_cc-pvdz/fit_eq.gnu
@@ -0,0 +1,299 @@
+#!/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:
+set xrange[0.95:8.0]
+xmin=1.25
+xmax=1.65
+
+# VIEW 1:
+set yrange[-199.11:-198.6]
+###################################################################################
+###################################################################################
+
+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 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 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
+
+# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
+}
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 13 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 13 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
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/F2_cc-pvdz/fit_eq.sh b/F2_cc-pvdz/fit_eq.sh
new file mode 100755
index 0000000..753c081
--- /dev/null
+++ b/F2_cc-pvdz/fit_eq.sh
@@ -0,0 +1,62 @@
+#!/bin/bash
+
+if [ -f "fit.log" ]; then
+  rm "fit.log"
+fi
+
+gnuplot fit_eq.gnu
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
+        sed 's/xe0 /FCI      /g' |
+        sed 's/xe1 /RHF      /g' |
+        sed 's/xe2 /hfCISD   /g' |
+        sed 's/xe3 /hfCISDT  /g' |
+        sed 's/xe4 /hfCISDTQ /g' |
+        sed 's/xe5 /hfCIo1   /g' |
+        sed 's/xe6 /hfCIo1.5 /g' |
+        sed 's/xe7 /hfCIo2   /g' |
+        sed 's/xe8 /hfCIo2.5 /g' |
+        sed 's/xe9 /hfCIo3   /g' |
+        sed 's/xe10/hfCIo3.5 /g' |
+        sed 's/xe11/hfCIo4   /g' |
+        sed 's/xe12/ooCISD   /g' |
+        sed 's/xe13/ooCISDT  /g' |
+        sed 's/xe14/ooCIo1   /g' |
+        sed 's/xe15/ooCIo1.5 /g' |
+        sed 's/xe16/ooCIo2   /g' |
+        sed 's/xe17/ooCIo2.5 /g' |
+        sed 's/xe18/ooCIo3   /g' > xe.dat
+
+
+grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' >  xe_FCI.dat
+grep 'FCI' xe.dat | sed 's/FCI/4.1 /g'  >> xe_FCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'      >  xe_CI.dat
+grep 'RHF'      xe.dat | sed 's/RHF/1 /g'      >> xe_CI.dat
+grep 'hfCISD '  xe.dat | sed 's/hfCISD/2 /g'   >> xe_CI.dat
+grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g'  >> xe_CI.dat
+grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
+
+grep 'RHF'     xe.dat | sed 's/RHF/0 /g'     >  xe_ooCI.dat
+grep 'RHF'     xe.dat | sed 's/RHF/1 /g'     >> xe_ooCI.dat
+grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g'  >> xe_ooCI.dat
+grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_CIo.dat
+grep 'hfCIo1 '  xe.dat | sed 's/hfCIo1/1 /g'     >> xe_CIo.dat
+grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
+grep 'hfCIo2 '  xe.dat | sed 's/hfCIo2/2 /g'     >> xe_CIo.dat
+grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
+grep 'hfCIo3 '  xe.dat | sed 's/hfCIo3/3 /g'     >> xe_CIo.dat
+grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
+grep 'hfCIo4 '  xe.dat | sed 's/hfCIo4/4 /g'     >> xe_CIo.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_ooCIo.dat
+grep 'ooCIo1 '  xe.dat | sed 's/ooCIo1/1 /g'     >> xe_ooCIo.dat
+grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo2 '  xe.dat | sed 's/ooCIo2/2 /g'     >> xe_ooCIo.dat
+grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo3 '  xe.dat | sed 's/ooCIo3/3 /g'     >> xe_ooCIo.dat
+
+#epspdf fit_eq.eps
+#okular fit_eq.pdf
diff --git a/F2_cc-pvdz/plot.gnu b/F2_cc-pvdz/plot.gnu
new file mode 100644
index 0000000..f004c51
--- /dev/null
+++ b/F2_cc-pvdz/plot.gnu
@@ -0,0 +1,56 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+#r=1.45 angs
+efci=-199.10042765
+
+set xrange[-0.1:4.1]
+set yrange[1e-3:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 2
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Energy error (Hartree)'
+
+plot 'r1.45_ciexc.dat'   u 1:($2-efci)  w lp ls 3  notitle, \
+     'r1.45_cio.dat'     u 1:($2-efci)  w lp ls 4  notitle
+
+unset ylabel
+#unset ytics
+unset label
+
+plot 'r1.45_oociexc.dat' u 1:($2-efci)  w lp ls 13 notitle, \
+     'r1.45_oocio.dat'   u 1:($2-efci)  w lp ls 14 notitle
diff --git a/F2_cc-pvdz/plot.sh b/F2_cc-pvdz/plot.sh
new file mode 100755
index 0000000..f9f68b6
--- /dev/null
+++ b/F2_cc-pvdz/plot.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot.gnu
+epspdf plot.eps
+okular plot.pdf
diff --git a/F2_cc-pvdz/plot_NPE.gnu b/F2_cc-pvdz/plot_NPE.gnu
new file mode 100644
index 0000000..5df6328
--- /dev/null
+++ b/F2_cc-pvdz/plot_NPE.gnu
@@ -0,0 +1,71 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_error.png'
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+#set output 'plot_error.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+xmin=0.95
+xmax=8.0
+#set xrange[0.95:5.0]
+set xrange[0.95:8.0]
+
+ymin=1.0e-3
+ymax=1.0
+# VIEW 1
+#set logscale y
+#set yrange[1.0e-3:1.0]
+# VIEW 2
+set yrange[0.0:0.35]
+# VIEW 3
+#set yrange[0.0:0.15]
+# VIEW 4
+#set yrange[0.0:0.02]
+
+###################################################################################
+###################################################################################
+
+set format y "%.2f"
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.98
+if (!exists("MP_xGAP"))   MP_xGAP = 0.06
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+set style line 3 dt 1 lw 3 linecolor rgb "light-red"
+set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 3 linecolor rgb "orange"
+set style line 7 dt 2 lw 3 linecolor rgb "orange"
+
+set xlabel "Distance ({\305})"
+set ylabel 'Energy error (Hartree)'
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+#stats "< paste pes_fci.dat pes_rhf.dat" u 1:($4-$2) nooutput
+stats "< paste pes_fci.dat pes_rhf.dat" #u ($4-$2) nooutput
+
+print  STATS_OUTOFRANGE_x
+print  STATS_RECORDS_x
+print  STATS_MIN_y
+print  STATS_MAX_y
+
+###################################################################################
+###################################################################################
diff --git a/F2_cc-pvdz/plot_error.sh b/F2_cc-pvdz/plot_error.sh
new file mode 100755
index 0000000..86447b8
--- /dev/null
+++ b/F2_cc-pvdz/plot_error.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_error.gnu
+epspdf plot_error.eps
+okular plot_error.pdf
diff --git a/F2_cc-pvdz/plot_pes.sh b/F2_cc-pvdz/plot_pes.sh
new file mode 100755
index 0000000..2aa451d
--- /dev/null
+++ b/F2_cc-pvdz/plot_pes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/F2_cc-pvdz/plot_pes_1.gnu b/F2_cc-pvdz/plot_pes_1.gnu
new file mode 100644
index 0000000..5d69ad5
--- /dev/null
+++ b/F2_cc-pvdz/plot_pes_1.gnu
@@ -0,0 +1,100 @@
+#!/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 \
+    font 'Helvetica,16' linewidth 2
+set output 'plot_pes.eps'
+
+xmin=0.95
+xmax=10.0
+#ymin=-199.15
+ymin=-199.11
+ymax=--198.6
+#ymax=--198.9
+
+#set xrange[0.95:6.0]
+set xrange[0.95:10.0]
+# VIEW 1:
+#set yrange[-199.11:-198.90]
+# VIEW 2:
+set yrange[-199.11:-198.6]
+
+set style line 1 dt 1 lw 2 linecolor rgb "gray"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+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 ylabel 'Energy (Hartree)'
+
+# get the relation of x- and y-range
+dx = xmax-xmin
+dy = ymax-ymin
+s1 = dx/dy
+# get ratio of axes
+s2 = 3.0/5.3
+# helper function for getting the rotation angle of the labels in degree
+deg(x) = x/pi*180.0
+r(x) = deg(atan(s1*s2*x))
+# function for fitting
+f(x) = a*x+b
+
+fit [1.6:2.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
+#set label 1 'RHF' at 1.8,-198.60 rotate by r(a) center tc ls 1 #font 'Verdana,20'
+
+fit [5.0:7.0] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
+set label 2 'CISD' at 5.0,-198.91 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [5.0:7.0] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
+set label 3 'CISDT' at 5.0,-198.95  rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [5.0:7.0] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
+set label 4 'CISDTQ' at 5.0,-199.037  rotate by r(a) center tc ls 3 #font 'Verdana,20'
+
+fit [7.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
+set label 12 'CIo2' at 7.0,-198.923  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
+set label 13 'CIo3' at 7.0,-199.037 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
+set label 14 'CIo4' at 7.0,-199.062 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
+set label 20 'FCI' at 9.0,-199.062 rotate by r(a) center tc ls 2 #font 'Verdana,20'
+
+
+plot 'pes_rhf.dat'   w l ls 1 notitle, \
+     'pes_s4.e2.dat' w l ls 3 notitle, \
+     'pes_s6.e3.dat' w l ls 3 notitle, \
+     'pes_s8.e4.dat' w l ls 3 notitle, \
+     'pes_CIo1.dat'   w l ls 5 notitle, \
+     'pes_CIo1.5.dat' w l ls 5 notitle, \
+     'pes_CIo2.dat'   w l ls 4 notitle, \
+     'pes_CIo2.5.dat' w l ls 5 notitle, \
+     'pes_CIo3.dat'   w l ls 4 notitle, \
+     'pes_CIo3.5.dat' w l ls 5 notitle, \
+     'pes_CIo4.dat'   w l ls 4 notitle, \
+     'pes_ooCISD.dat' w l ls 13 notitle, \
+     'pes_ooCIo1.dat' w l ls 15 notitle, \
+     'pes_ooCIo1.5.dat' w l ls 15 notitle, \
+     'pes_ooCIo2.dat' w l ls 14 notitle, \
+     'pes_ooCIo2.5.dat' w l ls 15 notitle, \
+     'pes_fci.dat'   w l ls 2 notitle
+#    'pes_ooCIo1.5.dat' w l ls 15 notitle, \
+#    'pes_pccd.dat'  w l ls 6 notitle, \
+#    'pes_ccsd.dat'  w l ls 6 notitle, \
+#    'pes_ccsdt.dat'  w l ls 6 notitle, \
+#    'pes_s0.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e3.dat' w l ls 1 notitle, \
+#    'pes_s4.e3.dat' w l ls 1 notitle, \
+#    'pes_s0.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e4.dat' w l ls 1 notitle, \
+#    'pes_s4.e4.dat' w l ls 1 notitle, \
+
+#pause -1
diff --git a/F2_cc-pvdz/plot_stat.gnu b/F2_cc-pvdz/plot_stat.gnu
new file mode 100644
index 0000000..f091491
--- /dev/null
+++ b/F2_cc-pvdz/plot_stat.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[1e-3:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 1
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($2)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($2)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCI.dat'   u 1:($2)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($2)  w lp ls 14  notitle
diff --git a/F2_cc-pvdz/plot_stat.sh b/F2_cc-pvdz/plot_stat.sh
new file mode 100755
index 0000000..cc7e7e0
--- /dev/null
+++ b/F2_cc-pvdz/plot_stat.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1 8.0
+./compute_NPE.pl 2 8.0
+./compute_NPE.pl 3 8.0
+./compute_NPE.pl 4 8.0
+
+gnuplot plot_stat.gnu
+epspdf plot_stat.eps
+okular plot_stat.pdf
diff --git a/F2_cc-pvdz/xe.gnu b/F2_cc-pvdz/xe.gnu
new file mode 100644
index 0000000..34eeb52
--- /dev/null
+++ b/F2_cc-pvdz/xe.gnu
@@ -0,0 +1,70 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+#set terminal postscript eps size 5.3,3.0 enhanced color \
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'xe.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+
+# VIEW 1:
+set yrange[1.34:1.50]
+set format y "%.2f"
+###################################################################################
+###################################################################################
+
+set xtics 1
+set ytics 0.02
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+
+set style line 3  dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
+set style line 4  dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel "Equilibrium distance ({\305})"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_CI.dat'      w lp ls 3  notitle, \
+     'xe_CIo.dat'     w lp ls 4  notitle#, \
+#    'xe_ooCI.dat'    w lp ls 13 notitle, \
+#    'xe_ooCIo.dat'   w lp ls 14 notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_ooCI.dat'    w lp ls 13 notitle, \
+     'xe_ooCIo.dat'   w lp ls 14 notitle
+
+###################################################################################
+###################################################################################
+
+#pause -1
diff --git a/F2_cc-pvdz/xe.sh b/F2_cc-pvdz/xe.sh
new file mode 100755
index 0000000..2896546
--- /dev/null
+++ b/F2_cc-pvdz/xe.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot xe.gnu
+epspdf  xe.eps
+okular  xe.pdf
diff --git a/F2_cc-pvtz/plot.sh b/F2_cc-pvtz/plot.sh
new file mode 100755
index 0000000..f9f68b6
--- /dev/null
+++ b/F2_cc-pvtz/plot.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot.gnu
+epspdf plot.eps
+okular plot.pdf
diff --git a/F2_cc-pvtz/plot_pes.sh b/F2_cc-pvtz/plot_pes.sh
new file mode 100755
index 0000000..2aa451d
--- /dev/null
+++ b/F2_cc-pvtz/plot_pes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/F2_cc-pvtz/plot_pes_1.gnu b/F2_cc-pvtz/plot_pes_1.gnu
new file mode 100644
index 0000000..1a8294a
--- /dev/null
+++ b/F2_cc-pvtz/plot_pes_1.gnu
@@ -0,0 +1,85 @@
+#!/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 \
+    font 'Helvetica,16' linewidth 2
+set output 'plot_pes.eps'
+
+xmin=0.95
+xmax=10.0
+ymin=-199.35
+ymax=--199.00
+
+#set xrange[0.95:6.0]
+set xrange[0.95:10.0]
+# VIEW 1:
+#set yrange[-199.35:-198.75]
+# VIEW 2:
+set yrange[-199.35:-199.00]
+
+set style line 1 dt 1 lw 2 linecolor rgb "gray"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+set xlabel 'Distance (angstrom)'
+set ylabel 'Energy (Hartree)'
+
+# get the relation of x- and y-range
+dx = xmax-xmin
+dy = ymax-ymin
+s1 = dx/dy
+# get ratio of axes
+s2 = 3.0/5.3
+# helper function for getting the rotation angle of the labels in degree
+deg(x) = x/pi*180.0
+r(x) = deg(atan(s1*s2*x))
+# function for fitting
+f(x) = a*x+b
+
+fit [1.6:2.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
+#set label 1 'RHF' at 1.8,-198.60 rotate by r(a) center tc ls 1 #font 'Verdana,20'
+
+fit [5.0:7.0] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
+set label 2 'CISD' at 5.0,-198.91 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [5.0:7.0] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
+set label 3 'CISDT' at 5.0,-198.95  rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [5.0:7.0] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
+set label 4 'CISDTQ' at 5.0,-199.037  rotate by r(a) center tc ls 3 #font 'Verdana,20'
+
+fit [7.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
+set label 12 'CIo2' at 7.0,-198.923  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
+set label 13 'CIo3' at 7.0,-199.037 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
+#set label 14 'CIo4' at 7.0,-199.062 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
+set label 20 'FCI' at 9.0,-199.062 rotate by r(a) center tc ls 2 #font 'Verdana,20'
+
+
+plot 'pes_rhf.dat'   w l ls 1 notitle, \
+     'pes_s4.e2.dat' w l ls 3 notitle, \
+     'pes_s6.e3.dat' w l ls 3 notitle, \
+     'pes_s8.e4.dat' w l ls 3 notitle, \
+     'pes_CIo1.dat'   w l ls 5 notitle, \
+     'pes_CIo1.5.dat' w l ls 5 notitle, \
+     'pes_CIo2.dat'   w l ls 4 notitle, \
+     'pes_CIo2.5.dat' w l ls 5 notitle, \
+     'pes_CIo3.dat'   w l ls 4 notitle, \
+     'pes_CIo3.5.dat' w l ls 5 notitle, \
+     'pes_CIo4.dat'   w l ls 4 notitle, \
+     'pes_fci.dat'   w l ls 2 notitle
+#    'pes_pccd.dat'  w l ls 6 notitle, \
+#    'pes_s0.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e3.dat' w l ls 1 notitle, \
+#    'pes_s4.e3.dat' w l ls 1 notitle, \
+#    'pes_s0.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e4.dat' w l ls 1 notitle, \
+#    'pes_s4.e4.dat' w l ls 1 notitle, \
+
+#pause -1
diff --git a/H2O_cc-pvdz/compute_NPE.pl b/H2O_cc-pvdz/compute_NPE.pl
new file mode 100755
index 0000000..9a74955
--- /dev/null
+++ b/H2O_cc-pvdz/compute_NPE.pl
@@ -0,0 +1,98 @@
+#!/usr/bin/perl
+
+use warnings;
+use strict;
+use List::Util qw(min max);
+
+my $case = $ARGV[0];
+my $xcut = $ARGV[1];
+
+my(@files,@index,$outfile);
+
+if($case==1){
+@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_CIo.dat";
+}
+elsif($case==2){
+@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_ooCIo.dat";
+}
+elsif($case==3){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
+@index = qw( 0 1 2 3 4);
+$outfile = "stat_CI.dat";
+}
+elsif($case==4){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
+@index = qw( 0 1 2 3);
+$outfile = "stat_ooCI.dat";
+}
+else{
+print "case variable not recognized \n";
+die;
+}
+
+my $fci_file = 'pes_fci.dat';
+
+my $n_files = @files;
+
+my (@x0, @y0);
+my ($x, $y, $dy);
+my ($i, $n);
+
+$n=0;
+open(Fi, '<', $fci_file) or die $!;
+  while(<Fi>){
+    my @line =  split( /\s+/, $_ );
+    $n++;
+    $x0[$n] = $line[0];
+    $y0[$n] = $line[1];
+    if($x0[$n]>$xcut){last};
+  }
+close(Fi);
+
+  if(-e $outfile){unlink $outfile};
+	
+  open(Fo, '>>', $outfile) or die $!;
+  for ( my $j = 0; $j < $n_files; $j++ ){
+
+    if(-e $files[$j]){
+
+      my $maxy = -1e99;
+      my $miny =  1e99;
+
+      #     my $m=0;
+      #     open(Fi, '<', $files[$j]) or die $!;
+      #       while(<Fi>){
+      #         $m++;
+      #       }
+      #     close(Fi);
+
+      #          if($m==$n){
+        my $m=0;
+        open(Fi, '<', $files[$j]) or die $!;
+          while(<Fi>){
+            my @line =  split( /\s+/, $_ );
+            $m++;
+            $x = $line[0];
+            $y = $line[1];
+            $dy    = $y - $y0[$m];
+            $maxy = max($maxy,$dy);
+            $miny = min($miny,$dy);
+	    if($x==$xcut){last};
+          }
+        close(Fi);
+
+        if($x==$xcut){
+          my $npe = $maxy - $miny;
+          my $closeness = $maxy + $miny;
+          print Fo "$index[$j]  $npe  $closeness  $maxy  $miny \n";
+	}
+	#     }
+
+    }
+
+  }
+  close(Fo);
diff --git a/H2O_cc-pvdz/cp_to_manuscript.sh b/H2O_cc-pvdz/cp_to_manuscript.sh
new file mode 100755
index 0000000..7c5f6c6
--- /dev/null
+++ b/H2O_cc-pvdz/cp_to_manuscript.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+mol='h2o'
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf   $path/${mol}_pes.pdf
+cp plot_error.pdf $path/${mol}_pes_error.pdf
+cp plot_stat.pdf  $path/${mol}_pes_stat.pdf
+cp xe.pdf         $path/${mol}_xe.pdf
diff --git a/H2O_cc-pvdz/fit_eq.gnu b/H2O_cc-pvdz/fit_eq.gnu
new file mode 100644
index 0000000..eaf38b1
--- /dev/null
+++ b/H2O_cc-pvdz/fit_eq.gnu
@@ -0,0 +1,299 @@
+#!/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:
+set xrange[0.6:7.0]
+xmin=0.80
+xmax=1.15
+
+# VIEW 1:
+set yrange[-76.30:-75.60]
+###################################################################################
+###################################################################################
+
+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 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 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
+
+# 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=2.0; 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=2.0; 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=2.0; 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=2.0; 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=2.0; 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_CIo1.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a5=2.0; 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_CIo1.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a6=2.0; 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_CIo2.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a7=2.0; 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_CIo2.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a8=2.0; 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_CIo3.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a9=2.0; 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_CIo3.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a10=2.0; 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_CIo4.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a11=2.0; 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_ooCISD.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a12=2.0; 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_ooCISDT.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a13=2.0; 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_ooCIo1.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a14=2.0; 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_ooCIo1.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a15=2.0; 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_ooCIo2.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a16=2.0; 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_ooCIo2.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a17=2.0; 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_ooCIo3.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a18=2.0; 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
+}
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 13 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 13 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
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/H2O_cc-pvdz/fit_eq.sh b/H2O_cc-pvdz/fit_eq.sh
new file mode 100755
index 0000000..753c081
--- /dev/null
+++ b/H2O_cc-pvdz/fit_eq.sh
@@ -0,0 +1,62 @@
+#!/bin/bash
+
+if [ -f "fit.log" ]; then
+  rm "fit.log"
+fi
+
+gnuplot fit_eq.gnu
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
+        sed 's/xe0 /FCI      /g' |
+        sed 's/xe1 /RHF      /g' |
+        sed 's/xe2 /hfCISD   /g' |
+        sed 's/xe3 /hfCISDT  /g' |
+        sed 's/xe4 /hfCISDTQ /g' |
+        sed 's/xe5 /hfCIo1   /g' |
+        sed 's/xe6 /hfCIo1.5 /g' |
+        sed 's/xe7 /hfCIo2   /g' |
+        sed 's/xe8 /hfCIo2.5 /g' |
+        sed 's/xe9 /hfCIo3   /g' |
+        sed 's/xe10/hfCIo3.5 /g' |
+        sed 's/xe11/hfCIo4   /g' |
+        sed 's/xe12/ooCISD   /g' |
+        sed 's/xe13/ooCISDT  /g' |
+        sed 's/xe14/ooCIo1   /g' |
+        sed 's/xe15/ooCIo1.5 /g' |
+        sed 's/xe16/ooCIo2   /g' |
+        sed 's/xe17/ooCIo2.5 /g' |
+        sed 's/xe18/ooCIo3   /g' > xe.dat
+
+
+grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' >  xe_FCI.dat
+grep 'FCI' xe.dat | sed 's/FCI/4.1 /g'  >> xe_FCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'      >  xe_CI.dat
+grep 'RHF'      xe.dat | sed 's/RHF/1 /g'      >> xe_CI.dat
+grep 'hfCISD '  xe.dat | sed 's/hfCISD/2 /g'   >> xe_CI.dat
+grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g'  >> xe_CI.dat
+grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
+
+grep 'RHF'     xe.dat | sed 's/RHF/0 /g'     >  xe_ooCI.dat
+grep 'RHF'     xe.dat | sed 's/RHF/1 /g'     >> xe_ooCI.dat
+grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g'  >> xe_ooCI.dat
+grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_CIo.dat
+grep 'hfCIo1 '  xe.dat | sed 's/hfCIo1/1 /g'     >> xe_CIo.dat
+grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
+grep 'hfCIo2 '  xe.dat | sed 's/hfCIo2/2 /g'     >> xe_CIo.dat
+grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
+grep 'hfCIo3 '  xe.dat | sed 's/hfCIo3/3 /g'     >> xe_CIo.dat
+grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
+grep 'hfCIo4 '  xe.dat | sed 's/hfCIo4/4 /g'     >> xe_CIo.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_ooCIo.dat
+grep 'ooCIo1 '  xe.dat | sed 's/ooCIo1/1 /g'     >> xe_ooCIo.dat
+grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo2 '  xe.dat | sed 's/ooCIo2/2 /g'     >> xe_ooCIo.dat
+grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo3 '  xe.dat | sed 's/ooCIo3/3 /g'     >> xe_ooCIo.dat
+
+#epspdf fit_eq.eps
+#okular fit_eq.pdf
diff --git a/H2O_cc-pvdz/plot_error.sh b/H2O_cc-pvdz/plot_error.sh
new file mode 100755
index 0000000..86447b8
--- /dev/null
+++ b/H2O_cc-pvdz/plot_error.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_error.gnu
+epspdf plot_error.eps
+okular plot_error.pdf
diff --git a/H2O_cc-pvdz/plot_error_1.gnu b/H2O_cc-pvdz/plot_error_1.gnu
new file mode 100644
index 0000000..93e10ef
--- /dev/null
+++ b/H2O_cc-pvdz/plot_error_1.gnu
@@ -0,0 +1,46 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_error.png'
+
+set xrange[0.6:7.0]
+# VIEW 1
+#set logscale y
+#set yrange[1.0e-4:2.0]
+# VIEW 2
+set yrange[0.0:0.5]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray"
+set style line 2 dt 1 lw 1 linecolor rgb "red"
+set style line 3 dt 1 lw 1 linecolor rgb "green"
+set style line 4 dt 1 lw 1 linecolor rgb "blue"
+set style line 5 dt 2 lw 1 linecolor rgb "blue"
+set style line 6 dt 1 lw 1 linecolor rgb "orange"
+
+set xlabel 'Distance (angstrom)'
+set ylabel 'Energy error (Hartree)'
+
+plot '< paste pes_fci.dat pes_rhf.dat'   using 1:($4-$2) w l ls 1 notitle, \
+     '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s10.e5.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s12.e6.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_CIo1.dat'   using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo3.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo4.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_pccd.dat'  using 1:($4-$2) w l ls 6 notitle, \
+     '< paste pes_fci.dat pes_fci.dat'   using 1:($4-$2) w l ls 2 notitle
+#    '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+
+pause -1
diff --git a/H2O_cc-pvdz/plot_pes.sh b/H2O_cc-pvdz/plot_pes.sh
new file mode 100755
index 0000000..2aa451d
--- /dev/null
+++ b/H2O_cc-pvdz/plot_pes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/H2O_cc-pvdz/plot_pes_1.gnu b/H2O_cc-pvdz/plot_pes_1.gnu
new file mode 100644
index 0000000..1b5aae4
--- /dev/null
+++ b/H2O_cc-pvdz/plot_pes_1.gnu
@@ -0,0 +1,55 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+
+set xrange[0.6:7.0]
+set yrange[-76.30:-75.60]
+# ZOOM:
+#set xrange[0.95:1.35]
+#set yrange[-109.29:-109.20]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray"
+set style line 2 dt 1 lw 1 linecolor rgb "red"
+set style line 3 dt 1 lw 1 linecolor rgb "green"
+set style line 4 dt 1 lw 1 linecolor rgb "blue"
+set style line 5 dt 2 lw 1 linecolor rgb "blue"
+set style line 6 dt 1 lw 1 linecolor rgb "orange"
+
+set xlabel 'Distance (angstrom)'
+set ylabel 'Energy (Hartree)'
+
+plot 'pes_rhf.dat'   w l ls 1 notitle, \
+     'pes_s4.e2.dat' w l ls 3 notitle, \
+     'pes_s6.e3.dat' w l ls 3 notitle, \
+     'pes_s8.e4.dat' w l ls 3 notitle, \
+     'pes_s10.e5.dat' w l ls 3 notitle, \
+     'pes_s12.e6.dat' w l ls 3 notitle, \
+     'pes_CIo1.dat'   w l ls 5 notitle, \
+     'pes_CIo1.5.dat' w l ls 5 notitle, \
+     'pes_CIo2.dat'   w l ls 4 notitle, \
+     'pes_CIo2.5.dat' w l ls 5 notitle, \
+     'pes_CIo3.dat'   w l ls 4 notitle, \
+     'pes_CIo3.5.dat' w l ls 5 notitle, \
+     'pes_CIo4.dat'   w l ls 4 notitle, \
+     'pes_pccd.dat'  w l ls 6 notitle, \
+     'pes_fci.dat'   w l ls 2 notitle
+#    'pes_s0.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e3.dat' w l ls 1 notitle, \
+#    'pes_s4.e3.dat' w l ls 1 notitle, \
+#    'pes_s0.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e4.dat' w l ls 1 notitle, \
+#    'pes_s4.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e5.dat' w l ls 1 notitle, \
+#    'pes_s4.e5.dat' w l ls 1 notitle, \
+#    'pes_s6.e5.dat' w l ls 1 notitle, \
+#    'pes_s8.e5.dat' w l ls 1 notitle, \
+#    'pes_s0.e6.dat' w l ls 1 notitle, \
+#    'pes_s2.e6.dat' w l ls 1 notitle, \
+#    'pes_s4.e6.dat' w l ls 1 notitle, \
+#    'pes_s6.e6.dat' w l ls 1 notitle, \
+#    'pes_s8.e6.dat' w l ls 1 notitle, \
+#    'pes_s10.e6.dat' w l ls 1 notitle, \
+
+pause -1
diff --git a/H2O_cc-pvdz/plot_stat.gnu b/H2O_cc-pvdz/plot_stat.gnu
new file mode 100644
index 0000000..f091491
--- /dev/null
+++ b/H2O_cc-pvdz/plot_stat.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[1e-3:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 1
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($2)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($2)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCI.dat'   u 1:($2)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($2)  w lp ls 14  notitle
diff --git a/H2O_cc-pvdz/plot_stat.sh b/H2O_cc-pvdz/plot_stat.sh
new file mode 100755
index 0000000..137666a
--- /dev/null
+++ b/H2O_cc-pvdz/plot_stat.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1 7.0
+./compute_NPE.pl 2 7.0
+./compute_NPE.pl 3 7.0
+./compute_NPE.pl 4 7.0
+
+gnuplot plot_stat.gnu
+epspdf plot_stat.eps
+okular plot_stat.pdf
diff --git a/H2O_cc-pvdz/xe.gnu b/H2O_cc-pvdz/xe.gnu
new file mode 100644
index 0000000..62339b6
--- /dev/null
+++ b/H2O_cc-pvdz/xe.gnu
@@ -0,0 +1,70 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+#set terminal postscript eps size 5.3,3.0 enhanced color \
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'xe.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+
+# VIEW 1:
+set yrange[0.94:0.97]
+set format y "%.2f"
+###################################################################################
+###################################################################################
+
+set xtics 1
+set ytics 0.01
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+
+set style line 3  dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
+set style line 4  dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel "Equilibrium distance ({\305})"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_CI.dat'      w lp ls 3  notitle, \
+     'xe_CIo.dat'     w lp ls 4  notitle#, \
+#    'xe_ooCI.dat'    w lp ls 13 notitle, \
+#    'xe_ooCIo.dat'   w lp ls 14 notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_ooCI.dat'    w lp ls 13 notitle, \
+     'xe_ooCIo.dat'   w lp ls 14 notitle
+
+###################################################################################
+###################################################################################
+
+#pause -1
diff --git a/H2O_cc-pvdz/xe.sh b/H2O_cc-pvdz/xe.sh
new file mode 100755
index 0000000..2896546
--- /dev/null
+++ b/H2O_cc-pvdz/xe.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot xe.gnu
+epspdf  xe.eps
+okular  xe.pdf
diff --git a/H4_cc-pvdz/compute_NPE.pl b/H4_cc-pvdz/compute_NPE.pl
new file mode 100755
index 0000000..9a74955
--- /dev/null
+++ b/H4_cc-pvdz/compute_NPE.pl
@@ -0,0 +1,98 @@
+#!/usr/bin/perl
+
+use warnings;
+use strict;
+use List::Util qw(min max);
+
+my $case = $ARGV[0];
+my $xcut = $ARGV[1];
+
+my(@files,@index,$outfile);
+
+if($case==1){
+@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_CIo.dat";
+}
+elsif($case==2){
+@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_ooCIo.dat";
+}
+elsif($case==3){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
+@index = qw( 0 1 2 3 4);
+$outfile = "stat_CI.dat";
+}
+elsif($case==4){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
+@index = qw( 0 1 2 3);
+$outfile = "stat_ooCI.dat";
+}
+else{
+print "case variable not recognized \n";
+die;
+}
+
+my $fci_file = 'pes_fci.dat';
+
+my $n_files = @files;
+
+my (@x0, @y0);
+my ($x, $y, $dy);
+my ($i, $n);
+
+$n=0;
+open(Fi, '<', $fci_file) or die $!;
+  while(<Fi>){
+    my @line =  split( /\s+/, $_ );
+    $n++;
+    $x0[$n] = $line[0];
+    $y0[$n] = $line[1];
+    if($x0[$n]>$xcut){last};
+  }
+close(Fi);
+
+  if(-e $outfile){unlink $outfile};
+	
+  open(Fo, '>>', $outfile) or die $!;
+  for ( my $j = 0; $j < $n_files; $j++ ){
+
+    if(-e $files[$j]){
+
+      my $maxy = -1e99;
+      my $miny =  1e99;
+
+      #     my $m=0;
+      #     open(Fi, '<', $files[$j]) or die $!;
+      #       while(<Fi>){
+      #         $m++;
+      #       }
+      #     close(Fi);
+
+      #          if($m==$n){
+        my $m=0;
+        open(Fi, '<', $files[$j]) or die $!;
+          while(<Fi>){
+            my @line =  split( /\s+/, $_ );
+            $m++;
+            $x = $line[0];
+            $y = $line[1];
+            $dy    = $y - $y0[$m];
+            $maxy = max($maxy,$dy);
+            $miny = min($miny,$dy);
+	    if($x==$xcut){last};
+          }
+        close(Fi);
+
+        if($x==$xcut){
+          my $npe = $maxy - $miny;
+          my $closeness = $maxy + $miny;
+          print Fo "$index[$j]  $npe  $closeness  $maxy  $miny \n";
+	}
+	#     }
+
+    }
+
+  }
+  close(Fo);
diff --git a/H4_cc-pvdz/cp_to_manuscript.sh b/H4_cc-pvdz/cp_to_manuscript.sh
new file mode 100755
index 0000000..e1eabdc
--- /dev/null
+++ b/H4_cc-pvdz/cp_to_manuscript.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+mol='h4'
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf   $path/${mol}_pes.pdf
+cp plot_error.pdf $path/${mol}_pes_error.pdf
+cp plot_stat.pdf  $path/${mol}_pes_stat.pdf
+cp xe.pdf         $path/${mol}_xe.pdf
diff --git a/H4_cc-pvdz/fit_diss.gnu b/H4_cc-pvdz/fit_diss.gnu
new file mode 100644
index 0000000..b4d490f
--- /dev/null
+++ b/H4_cc-pvdz/fit_diss.gnu
@@ -0,0 +1,425 @@
+#!/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=1.45
+xmax=1.95
+
+x2min=7.0
+x2max=10.0
+
+#set xrange[1.0:3.0]
+set xrange[1.0:10.0]
+
+# VIEW 1:
+set yrange[-2.3:-1.7]
+###################################################################################
+###################################################################################
+
+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 3 dt 1 lw 3 linecolor rgb "light-red"
+set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 3 linecolor rgb "orange"
+set style line 7 dt 2 lw 3 linecolor rgb "orange"
+set style line 9 dt 1 lw 2 linecolor rgb "violet"
+
+set xlabel "Distance (a_{0})"
+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
+
+M0=0.0;b0=1.0;xe0=1.0;N0=0.0
+M1=0.0;b1=1.0;xe1=1.0;N1=0.0
+M2=0.0;b2=1.0;xe2=1.0;N2=0.0
+M3=0.0;b3=1.0;xe3=1.0;N3=0.0
+M4=0.0;b4=1.0;xe4=1.0;N4=0.0
+M5=0.0;b5=1.0;xe5=1.0;N5=0.0
+M6=0.0;b6=1.0;xe6=1.0;N6=0.0
+M7=0.0;b7=1.0;xe7=1.0;N7=0.0
+M8=0.0;b8=1.0;xe8=1.0;N8=0.0
+M9=0.0;b9=1.0;xe9=1.0;N9=0.0
+M10=0.0;b10=1.0;xe10=1.0;N10=0.0
+M11=0.0;b11=1.0;xe11=1.0;N11=0.0
+M12=0.0;b12=1.0;xe12=1.0;N12=0.0
+M13=0.0;b13=1.0;xe13=1.0;N13=0.0
+M14=0.0;b14=1.0;xe14=1.0;N14=0.0
+M15=0.0;b15=1.0;xe15=1.0;N15=0.0
+M16=0.0;b16=1.0;xe16=1.0;N16=0.0
+M17=0.0;b17=1.0;xe17=1.0;N17=0.0
+M18=0.0;b18=1.0;xe18=1.0;N18=0.0
+
+
+# function for fitting
+
+f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
+g0(x) = M0*(1-exp(-b0*(x-xd0)))**2+N0
+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
+b0=1.0; xd0=STATS_pos_min_y; N0=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D0=last_y-C0
+M0=last_y-N0
+fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
+fit [x2min:x2max] [*:*] g0(x) filename u 1:($2) via M0,b0,xd0,N0
+}
+
+f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
+g1(x) = M1*(1-exp(-b1*(x-xd1)))**2+N1
+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
+b1=1.0; xd1=STATS_pos_min_y; N1=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D1=last_y-C1
+M1=last_y-N1
+fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
+fit [x2min:x2max] [*:*] g1(x) filename u 1:($2) via M1,b1,xd1,N1
+}
+
+f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
+#g2(x) = M2*(1-exp(-b2*(x-xd2)))**2+N2
+g2(x) = -2.0*M2*exp(-b2*(x-xd2))+N2
+#g2(x) = -2.0*M2*exp(-b2*x)+N2
+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
+b2=1.0; xd2=STATS_pos_min_y; N2=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D2=last_y-C2
+M2=last_y-N2
+fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
+#fit [x2min:x2max] [*:*] g2(x) filename u 1:($2) via M2,b2,xd2,N2
+fit [x2min:x2max] [*:*] g2(x) filename u 1:($2) via M2,b2,N2
+}
+
+f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
+g3(x) = M3*(1-exp(-b3*(x-xd3)))**2+N3
+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
+b3=1.0; xd3=STATS_pos_min_y; N3=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D3=last_y-C3
+M3=last_y-N3
+fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
+fit [x2min:x2max] [*:*] g3(x) filename u 1:($2) via M3,b3,xd3,N3
+}
+
+f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
+g4(x) = M4*(1-exp(-b4*(x-xd4)))**2+N4
+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
+b4=1.0; xd4=STATS_pos_min_y; N4=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D4=last_y-C4
+M4=last_y-N4
+fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
+fit [x2min:x2max] [*:*] g4(x) filename u 1:($2) via M4,b4,xd4,N4
+}
+
+f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
+g5(x) = M5*(1-exp(-b5*(x-xd5)))**2+N5
+filename='pes_CIo1.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y
+b5=1.0; xd5=STATS_pos_min_y; N5=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D5=last_y-C5
+M5=last_y-N5
+fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
+fit [x2min:x2max] [*:*] g5(x) filename u 1:($2) via M5,b5,xd5,N5
+}
+
+f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
+g6(x) = M6*(1-exp(-b6*(x-xd6)))**2+N6
+filename='pes_CIo1.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y
+b6=1.0; xd6=STATS_pos_min_y; N6=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D6=last_y-C6
+M6=last_y-N6
+fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
+fit [x2min:x2max] [*:*] g6(x) filename u 1:($2) via M6,b6,xd6,N6
+}
+
+f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
+g7(x) = M7*(1-exp(-b7*(x-xd7)))**2+N7
+filename='pes_CIo2.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y
+b7=1.0; xd7=STATS_pos_min_y; N7=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D7=last_y-C7
+M7=last_y-N7
+fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
+fit [x2min:x2max] [*:*] g7(x) filename u 1:($2) via M7,b7,xd7,N7
+}
+
+f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
+g8(x) = M8*(1-exp(-b8*(x-xd8)))**2+N8
+filename='pes_CIo2.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y
+b8=1.0; xd8=STATS_pos_min_y; N8=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D8=last_y-C8
+M8=last_y-N8
+fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
+fit [x2min:x2max] [*:*] g8(x) filename u 1:($2) via M8,b8,xd8,N8
+}
+
+f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
+g9(x) = M9*(1-exp(-b9*(x-xd9)))**2+N9
+filename='pes_CIo3.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y
+b9=1.0; xd9=STATS_pos_min_y; N9=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D9=last_y-C9
+M9=last_y-N9
+fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
+fit [x2min:x2max] [*:*] g9(x) filename u 1:($2) via M9,b9,xd9,N9
+}
+
+f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
+g10(x) = M10*(1-exp(-b10*(x-xd10)))**2+N10
+filename='pes_CIo3.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y
+b10=1.0; xd10=STATS_pos_min_y; N10=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D10=last_y-C10
+M10=last_y-N10
+fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
+fit [x2min:x2max] [*:*] g10(x) filename u 1:($2) via M10,b10,xd10,N10
+}
+
+f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
+g11(x) = M11*(1-exp(-b11*(x-xd11)))**2+N11
+filename='pes_CIo4.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y
+b11=1.0; xd11=STATS_pos_min_y; N11=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D11=last_y-C11
+M11=last_y-N11
+fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
+fit [x2min:x2max] [*:*] g11(x) filename u 1:($2) via M11,b11,xd11,N11
+}
+
+f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
+g12(x) = M12*(1-exp(-b12*(x-xd12)))**2+N12
+filename='pes_ooCISD.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y
+b12=1.0; xd12=STATS_pos_min_y; N12=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D12=last_y-C12
+M12=last_y-N12
+fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
+fit [x2min:x2max] [*:*] g12(x) filename u 1:($2) via M12,b12,xd12,N12
+}
+
+f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
+g13(x) = M13*(1-exp(-b13*(x-xd13)))**2+N13
+filename='pes_ooCISDT.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y
+b13=1.0; xd13=STATS_pos_min_y; N13=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D13=last_y-C13
+M13=last_y-N13
+fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
+fit [x2min:x2max] [*:*] g13(x) filename u 1:($2) via M13,b13,xd13,N13
+}
+
+f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
+g14(x) = M14*(1-exp(-b14*(x-xd14)))**2+N14
+filename='pes_ooCIo1.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y
+b14=1.0; xd14=STATS_pos_min_y; N14=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D14=last_y-C14
+M14=last_y-N14
+fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
+fit [x2min:x2max] [*:*] g14(x) filename u 1:($2) via M14,b14,xd14,N14
+}
+
+f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
+g15(x) = M15*(1-exp(-b15*(x-xd15)))**2+N15
+filename='pes_ooCIo1.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
+b15=1.0; xd15=STATS_pos_min_y; N15=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D15=last_y-C15
+M15=last_y-N15
+fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
+fit [x2min:x2max] [*:*] g15(x) filename u 1:($2) via M15,b15,xd15,N15
+}
+
+f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
+g16(x) = M16*(1-exp(-b16*(x-xd16)))**2+N16
+filename='pes_ooCIo2.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
+b16=1.0; xd16=STATS_pos_min_y; N16=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D16=last_y-C16
+M16=last_y-N16
+fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
+fit [x2min:x2max] [*:*] g16(x) filename u 1:($2) via M16,b16,xd16,N16
+}
+
+f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
+g17(x) = M17*(1-exp(-b17*(x-xd17)))**2+N17
+filename='pes_ooCIo2.5.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
+b17=1.0; xd17=STATS_pos_min_y; N17=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D17=last_y-C17
+M17=last_y-N17
+fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
+fit [x2min:x2max] [*:*] g17(x) filename u 1:($2) via M17,b17,xd17,N17
+}
+
+f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
+g18(x) = M18*(1-exp(-b18*(x-xd18)))**2+N18
+filename='pes_ooCIo3.dat'
+if ( file_exists(filename) ){
+stats filename using 1:2 nooutput
+a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
+b18=1.0; xd18=STATS_pos_min_y; N18=STATS_min_y
+stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
+D18=last_y-C18
+M18=last_y-N18
+fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
+fit [x2min:x2max] [*:*] g18(x) filename u 1:($2) via M18,b18,xd18,N18
+}
+
+
+ 
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 3 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 3 notitle, \
+     'pes_ooCIo1.dat'   w lp ls 4 notitle, \
+     'pes_ooCIo1.5.dat' w lp ls 5 notitle, \
+     'pes_ooCIo2.dat'   w lp ls 4 notitle, \
+     'pes_ooCIo2.5.dat' w lp ls 5 notitle, \
+     'pes_ooCIo3.dat'   w lp ls 4 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, \
+     [x2min:2*x2max] g0(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g1(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g2(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g3(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g4(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g5(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g6(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g7(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g8(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g9(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g10(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g11(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g12(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g13(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g14(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g15(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g16(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g17(x)  w l ls 9 notitle, \
+     [x2min:2*x2max] g18(x)  w l ls 9 notitle#, \
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/H4_cc-pvdz/fit_eq.gnu b/H4_cc-pvdz/fit_eq.gnu
new file mode 100644
index 0000000..afcf47f
--- /dev/null
+++ b/H4_cc-pvdz/fit_eq.gnu
@@ -0,0 +1,303 @@
+#!/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=1.45
+xmax=1.95
+#xmin=1.55
+#xmax=1.85
+
+#set xrange[1.0:3.0]
+set xrange[1.0:10.0]
+
+# VIEW 1:
+set yrange[-2.3:-1.7]
+###################################################################################
+###################################################################################
+
+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 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 xlabel "Distance (a_{0})"
+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
+
+# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
+}
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 13 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 13 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
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/H4_cc-pvdz/fit_eq.sh b/H4_cc-pvdz/fit_eq.sh
new file mode 100755
index 0000000..753c081
--- /dev/null
+++ b/H4_cc-pvdz/fit_eq.sh
@@ -0,0 +1,62 @@
+#!/bin/bash
+
+if [ -f "fit.log" ]; then
+  rm "fit.log"
+fi
+
+gnuplot fit_eq.gnu
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
+        sed 's/xe0 /FCI      /g' |
+        sed 's/xe1 /RHF      /g' |
+        sed 's/xe2 /hfCISD   /g' |
+        sed 's/xe3 /hfCISDT  /g' |
+        sed 's/xe4 /hfCISDTQ /g' |
+        sed 's/xe5 /hfCIo1   /g' |
+        sed 's/xe6 /hfCIo1.5 /g' |
+        sed 's/xe7 /hfCIo2   /g' |
+        sed 's/xe8 /hfCIo2.5 /g' |
+        sed 's/xe9 /hfCIo3   /g' |
+        sed 's/xe10/hfCIo3.5 /g' |
+        sed 's/xe11/hfCIo4   /g' |
+        sed 's/xe12/ooCISD   /g' |
+        sed 's/xe13/ooCISDT  /g' |
+        sed 's/xe14/ooCIo1   /g' |
+        sed 's/xe15/ooCIo1.5 /g' |
+        sed 's/xe16/ooCIo2   /g' |
+        sed 's/xe17/ooCIo2.5 /g' |
+        sed 's/xe18/ooCIo3   /g' > xe.dat
+
+
+grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' >  xe_FCI.dat
+grep 'FCI' xe.dat | sed 's/FCI/4.1 /g'  >> xe_FCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'      >  xe_CI.dat
+grep 'RHF'      xe.dat | sed 's/RHF/1 /g'      >> xe_CI.dat
+grep 'hfCISD '  xe.dat | sed 's/hfCISD/2 /g'   >> xe_CI.dat
+grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g'  >> xe_CI.dat
+grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
+
+grep 'RHF'     xe.dat | sed 's/RHF/0 /g'     >  xe_ooCI.dat
+grep 'RHF'     xe.dat | sed 's/RHF/1 /g'     >> xe_ooCI.dat
+grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g'  >> xe_ooCI.dat
+grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_CIo.dat
+grep 'hfCIo1 '  xe.dat | sed 's/hfCIo1/1 /g'     >> xe_CIo.dat
+grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
+grep 'hfCIo2 '  xe.dat | sed 's/hfCIo2/2 /g'     >> xe_CIo.dat
+grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
+grep 'hfCIo3 '  xe.dat | sed 's/hfCIo3/3 /g'     >> xe_CIo.dat
+grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
+grep 'hfCIo4 '  xe.dat | sed 's/hfCIo4/4 /g'     >> xe_CIo.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_ooCIo.dat
+grep 'ooCIo1 '  xe.dat | sed 's/ooCIo1/1 /g'     >> xe_ooCIo.dat
+grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo2 '  xe.dat | sed 's/ooCIo2/2 /g'     >> xe_ooCIo.dat
+grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo3 '  xe.dat | sed 's/ooCIo3/3 /g'     >> xe_ooCIo.dat
+
+#epspdf fit_eq.eps
+#okular fit_eq.pdf
diff --git a/H4_cc-pvdz/fit_eq_0.gnu b/H4_cc-pvdz/fit_eq_0.gnu
new file mode 100644
index 0000000..845ce33
--- /dev/null
+++ b/H4_cc-pvdz/fit_eq_0.gnu
@@ -0,0 +1,167 @@
+#!/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=1.45
+xmax=1.95
+
+#set xrange[1.0:3.0]
+#set xrange[1.0:10.0]
+
+# VIEW 1:
+#set yrange[-2.3:-1.7]
+#set yrange[-2.3:-2.1]
+###################################################################################
+###################################################################################
+
+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 3 dt 1 lw 3 linecolor rgb "light-red"
+set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 3 linecolor rgb "orange"
+set style line 7 dt 2 lw 3 linecolor rgb "orange"
+set style line 9 dt 1 lw 2 linecolor rgb "violet"
+
+set xlabel "Distance ({\305})"
+set ylabel 'Energy (Hartree)'
+
+# function for fitting
+ 
+f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
+filename='pes_fci.dat'
+stats filename using 1:2 nooutput
+print STATS_records
+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
+print last_y
+D0=last_y-C0
+fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
+
+#D0=0.25; a0=1.0; xe0=1.7; C0=-2.0
+#fit [xmin:xmax] [*:*] f0(x) 'pes_fci.dat' u 1:($2) via D0,a0,xe0,C0
+#
+f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
+D1=0.25; a1=1.0; xe1=1.7; C1=-2.0
+fit [xmin:xmax] [*:*] f1(x) 'pes_rhf.dat' u 1:($2) via D1,a1,xe1,C1
+#
+f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
+D2=0.25; a2=1.0; xe2=1.7; C2=-2.0
+fit [xmin:xmax] [*:*] f2(x) 'pes_CISD.dat' u 1:($2) via D2,a2,xe2,C2
+#
+f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
+D3=0.25; a3=1.0; xe3=1.7; C3=-2.0
+fit [xmin:xmax] [*:*] f3(x) 'pes_CISDT.dat' u 1:($2) via D3,a3,xe3,C3
+#
+#f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
+#D4=0.25; a4=1.0; xe4=1.7; C4=-2.0
+#fit [xmin:xmax] [*:*] f4(x) 'pes_CISDTQ.dat' u 1:($2) via D4,a4,xe4,C4
+#
+f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
+D5=0.25; a5=1.0; xe5=1.7; C5=-2.0
+fit [xmin:xmax] [*:*] f5(x) 'pes_CIo1.dat' u 1:($2) via D5,a5,xe5,C5
+#
+f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
+D6=0.25; a6=1.0; xe6=1.7; C6=-2.0
+fit [xmin:xmax] [*:*] f6(x) 'pes_CIo1.5.dat' u 1:($2) via D6,a6,xe6,C6
+#
+f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
+D7=0.25; a7=1.0; xe7=1.7; C7=-2.0
+fit [xmin:xmax] [*:*] f7(x) 'pes_CIo2.dat' u 1:($2) via D7,a7,xe7,C7
+#
+f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
+D8=0.25; a8=1.0; xe8=1.7; C8=-2.0
+fit [xmin:xmax] [*:*] f8(x) 'pes_CIo2.5.dat' u 1:($2) via D8,a8,xe8,C8
+#
+f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
+D9=0.25; a9=1.0; xe9=1.7; C9=-2.0
+fit [xmin:xmax] [*:*] f9(x) 'pes_CIo3.dat' u 1:($2) via D9,a9,xe9,C9
+#
+f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
+D10=0.25; a10=1.0; xe10=1.7; C10=-2.0
+fit [xmin:xmax] [*:*] f10(x) 'pes_CIo3.5.dat' u 1:($2) via D10,a10,xe10,C10
+#
+#f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
+#D11=0.25; a11=1.0; xe11=1.7; C11=-2.0
+#fit [xmin:xmax] [*:*] f11(x) 'pes_CIo4.dat' u 1:($2) via D11,a11,xe11,C11
+#
+f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
+D12=0.25; a12=1.0; xe12=1.7; C12=-2.0
+fit [xmin:xmax] [*:*] f12(x) 'pes_ooCISD.dat' u 1:($2) via D12,a12,xe12,C12
+#
+#f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
+#D13=0.25; a13=1.0; xe13=1.7; C13=-2.0
+#fit [xmin:xmax] [*:*] f13(x) 'pes_ooCISDT.dat' u 1:($2) via D13,a13,xe13,C13
+#
+f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
+D14=0.25; a14=1.0; xe14=1.7; C14=-2.0
+fit [xmin:xmax] [*:*] f14(x) 'pes_ooCIo1.dat' u 1:($2) via D14,a14,xe14,C14
+#
+f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
+D15=0.25; a15=1.0; xe15=1.7; C15=-2.0
+fit [xmin:xmax] [*:*] f15(x) 'pes_ooCIo1.5.dat' u 1:($2) via D15,a15,xe15,C15
+#
+#f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
+#D16=0.25; a16=1.0; xe16=1.7; C16=-2.0
+#fit [xmin:xmax] [*:*] f16(x) 'pes_ooCIo2.dat' u 1:($2) via D16,a16,xe16,C16
+#
+#f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
+#D17=0.25; a17=1.0; xe17=1.7; C17=-2.0
+#fit [xmin:xmax] [*:*] f17(x) 'pes_ooCIo2.5.dat' u 1:($2) via D17,a17,xe17,C17
+#
+#f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
+#D18=0.25; a18=1.0; xe18=1.7; C18=-2.0
+#fit [xmin:xmax] [*:*] f18(x) 'pes_ooCIo3.dat' u 1:($2) via D18,a18,xe18,C18
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 3 notitle, \
+     'pes_ooCIo1.dat'   w lp ls 4 notitle, \
+     'pes_ooCIo1.5.dat' w lp ls 5 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] 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] f12(x)  w l ls 9 notitle, \
+     [xmin:xmax] f14(x)  w l ls 9 notitle, \
+     [xmin:xmax] f15(x)  w l ls 9 notitle#, \
+#    'pes_ooCIo2.dat'   w lp ls 4 notitle, \
+#    [xmin:xmax] f4(x)  w l ls 9 notitle, \
+#    [xmin:xmax] f11(x)  w l ls 9 notitle, \
+#    [xmin:xmax] f13(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#, \
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/H4_cc-pvdz/plot_eq.sh b/H4_cc-pvdz/plot_eq.sh
new file mode 100755
index 0000000..6d67960
--- /dev/null
+++ b/H4_cc-pvdz/plot_eq.sh
@@ -0,0 +1,23 @@
+#!/bin/bash
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | 
+	sed 's/xe0 /FCI   /g' |
+	sed 's/xe1 /RHF   /g' |
+	sed 's/xe2 /SD    /g' |
+	sed 's/xe3 /SDT   /g' |
+	sed 's/xe4 /SDTQ  /g' |
+	sed 's/xe5 /o1    /g' |
+	sed 's/xe6 /o1.5  /g' |
+	sed 's/xe7 /o2    /g' |
+	sed 's/xe8 /o2.5  /g' |
+	sed 's/xe9 /o3    /g' |
+	sed 's/xe10/o3.5  /g' |
+	sed 's/xe11/o4    /g' |
+	sed 's/xe12/ooSD  /g' |
+	sed 's/xe13/ooSDT /g' |
+	sed 's/xe14/ooo1  /g' |
+	sed 's/xe15/ooo1.5/g' |
+	sed 's/xe16/ooo2  /g' |
+	sed 's/xe17/ooo2.5/g' |
+	sed 's/xe18/ooo3  /g' #|
+
diff --git a/H4_cc-pvdz/plot_error.sh b/H4_cc-pvdz/plot_error.sh
new file mode 100755
index 0000000..86447b8
--- /dev/null
+++ b/H4_cc-pvdz/plot_error.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_error.gnu
+epspdf plot_error.eps
+okular plot_error.pdf
diff --git a/H4_cc-pvdz/plot_pes.sh b/H4_cc-pvdz/plot_pes.sh
new file mode 100755
index 0000000..2aa451d
--- /dev/null
+++ b/H4_cc-pvdz/plot_pes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/H4_cc-pvdz/plot_stat.gnu b/H4_cc-pvdz/plot_stat.gnu
new file mode 100644
index 0000000..ec7814f
--- /dev/null
+++ b/H4_cc-pvdz/plot_stat.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[1e-4:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 1
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($2)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($2)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCI.dat'   u 1:($2)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($2)  w lp ls 14  notitle
diff --git a/H4_cc-pvdz/plot_stat.sh b/H4_cc-pvdz/plot_stat.sh
new file mode 100755
index 0000000..0319a62
--- /dev/null
+++ b/H4_cc-pvdz/plot_stat.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1 10.0
+./compute_NPE.pl 2 10.0
+./compute_NPE.pl 3 10.0
+./compute_NPE.pl 4 10.0
+
+gnuplot plot_stat.gnu
+epspdf plot_stat.eps
+okular plot_stat.pdf
diff --git a/H4_cc-pvdz/xe.gnu b/H4_cc-pvdz/xe.gnu
new file mode 100644
index 0000000..b9d671c
--- /dev/null
+++ b/H4_cc-pvdz/xe.gnu
@@ -0,0 +1,68 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+#set terminal postscript eps size 5.3,3.0 enhanced color \
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'xe.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+
+# VIEW 1:
+set yrange[1.67:1.71]
+set format y "%.2f"
+###################################################################################
+###################################################################################
+
+set xtics 1
+set ytics 0.01
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+
+set style line 3  dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
+set style line 4  dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel "Equilibrium distance (a_{0})"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_CI.dat'      w lp ls 3  notitle, \
+     'xe_CIo.dat'     w lp ls 4  notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_ooCI.dat'    w lp ls 13 notitle, \
+     'xe_ooCIo.dat'   w lp ls 14 notitle
+
+###################################################################################
+###################################################################################
+
+#pause -1
diff --git a/H4_cc-pvdz/xe.sh b/H4_cc-pvdz/xe.sh
new file mode 100755
index 0000000..2896546
--- /dev/null
+++ b/H4_cc-pvdz/xe.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot xe.gnu
+epspdf  xe.eps
+okular  xe.pdf
diff --git a/H8_cc-pvdz/compute_NPE.pl b/H8_cc-pvdz/compute_NPE.pl
new file mode 100755
index 0000000..9a74955
--- /dev/null
+++ b/H8_cc-pvdz/compute_NPE.pl
@@ -0,0 +1,98 @@
+#!/usr/bin/perl
+
+use warnings;
+use strict;
+use List::Util qw(min max);
+
+my $case = $ARGV[0];
+my $xcut = $ARGV[1];
+
+my(@files,@index,$outfile);
+
+if($case==1){
+@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_CIo.dat";
+}
+elsif($case==2){
+@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_ooCIo.dat";
+}
+elsif($case==3){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
+@index = qw( 0 1 2 3 4);
+$outfile = "stat_CI.dat";
+}
+elsif($case==4){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
+@index = qw( 0 1 2 3);
+$outfile = "stat_ooCI.dat";
+}
+else{
+print "case variable not recognized \n";
+die;
+}
+
+my $fci_file = 'pes_fci.dat';
+
+my $n_files = @files;
+
+my (@x0, @y0);
+my ($x, $y, $dy);
+my ($i, $n);
+
+$n=0;
+open(Fi, '<', $fci_file) or die $!;
+  while(<Fi>){
+    my @line =  split( /\s+/, $_ );
+    $n++;
+    $x0[$n] = $line[0];
+    $y0[$n] = $line[1];
+    if($x0[$n]>$xcut){last};
+  }
+close(Fi);
+
+  if(-e $outfile){unlink $outfile};
+	
+  open(Fo, '>>', $outfile) or die $!;
+  for ( my $j = 0; $j < $n_files; $j++ ){
+
+    if(-e $files[$j]){
+
+      my $maxy = -1e99;
+      my $miny =  1e99;
+
+      #     my $m=0;
+      #     open(Fi, '<', $files[$j]) or die $!;
+      #       while(<Fi>){
+      #         $m++;
+      #       }
+      #     close(Fi);
+
+      #          if($m==$n){
+        my $m=0;
+        open(Fi, '<', $files[$j]) or die $!;
+          while(<Fi>){
+            my @line =  split( /\s+/, $_ );
+            $m++;
+            $x = $line[0];
+            $y = $line[1];
+            $dy    = $y - $y0[$m];
+            $maxy = max($maxy,$dy);
+            $miny = min($miny,$dy);
+	    if($x==$xcut){last};
+          }
+        close(Fi);
+
+        if($x==$xcut){
+          my $npe = $maxy - $miny;
+          my $closeness = $maxy + $miny;
+          print Fo "$index[$j]  $npe  $closeness  $maxy  $miny \n";
+	}
+	#     }
+
+    }
+
+  }
+  close(Fo);
diff --git a/H8_cc-pvdz/cp_to_manuscript.sh b/H8_cc-pvdz/cp_to_manuscript.sh
new file mode 100755
index 0000000..44ae838
--- /dev/null
+++ b/H8_cc-pvdz/cp_to_manuscript.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+mol='h8'
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf   $path/${mol}_pes.pdf
+cp plot_error.pdf $path/${mol}_pes_error.pdf
+cp plot_stat.pdf  $path/${mol}_pes_stat.pdf
+cp xe.pdf         $path/${mol}_xe.pdf
diff --git a/H8_cc-pvdz/fit_eq.gnu b/H8_cc-pvdz/fit_eq.gnu
new file mode 100644
index 0000000..6726bf1
--- /dev/null
+++ b/H8_cc-pvdz/fit_eq.gnu
@@ -0,0 +1,301 @@
+#!/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=1.55
+xmax=2.05
+
+#set xrange[1.0:3.0]
+set xrange[1.0:10.0]
+
+# VIEW 1:
+set yrange[-4.6:-3.0]
+###################################################################################
+###################################################################################
+
+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 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 xlabel "Distance (a_{0})"
+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
+
+# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
+}
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 13 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 13 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
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/H8_cc-pvdz/fit_eq.sh b/H8_cc-pvdz/fit_eq.sh
new file mode 100755
index 0000000..753c081
--- /dev/null
+++ b/H8_cc-pvdz/fit_eq.sh
@@ -0,0 +1,62 @@
+#!/bin/bash
+
+if [ -f "fit.log" ]; then
+  rm "fit.log"
+fi
+
+gnuplot fit_eq.gnu
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
+        sed 's/xe0 /FCI      /g' |
+        sed 's/xe1 /RHF      /g' |
+        sed 's/xe2 /hfCISD   /g' |
+        sed 's/xe3 /hfCISDT  /g' |
+        sed 's/xe4 /hfCISDTQ /g' |
+        sed 's/xe5 /hfCIo1   /g' |
+        sed 's/xe6 /hfCIo1.5 /g' |
+        sed 's/xe7 /hfCIo2   /g' |
+        sed 's/xe8 /hfCIo2.5 /g' |
+        sed 's/xe9 /hfCIo3   /g' |
+        sed 's/xe10/hfCIo3.5 /g' |
+        sed 's/xe11/hfCIo4   /g' |
+        sed 's/xe12/ooCISD   /g' |
+        sed 's/xe13/ooCISDT  /g' |
+        sed 's/xe14/ooCIo1   /g' |
+        sed 's/xe15/ooCIo1.5 /g' |
+        sed 's/xe16/ooCIo2   /g' |
+        sed 's/xe17/ooCIo2.5 /g' |
+        sed 's/xe18/ooCIo3   /g' > xe.dat
+
+
+grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' >  xe_FCI.dat
+grep 'FCI' xe.dat | sed 's/FCI/4.1 /g'  >> xe_FCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'      >  xe_CI.dat
+grep 'RHF'      xe.dat | sed 's/RHF/1 /g'      >> xe_CI.dat
+grep 'hfCISD '  xe.dat | sed 's/hfCISD/2 /g'   >> xe_CI.dat
+grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g'  >> xe_CI.dat
+grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
+
+grep 'RHF'     xe.dat | sed 's/RHF/0 /g'     >  xe_ooCI.dat
+grep 'RHF'     xe.dat | sed 's/RHF/1 /g'     >> xe_ooCI.dat
+grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g'  >> xe_ooCI.dat
+grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_CIo.dat
+grep 'hfCIo1 '  xe.dat | sed 's/hfCIo1/1 /g'     >> xe_CIo.dat
+grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
+grep 'hfCIo2 '  xe.dat | sed 's/hfCIo2/2 /g'     >> xe_CIo.dat
+grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
+grep 'hfCIo3 '  xe.dat | sed 's/hfCIo3/3 /g'     >> xe_CIo.dat
+grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
+grep 'hfCIo4 '  xe.dat | sed 's/hfCIo4/4 /g'     >> xe_CIo.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_ooCIo.dat
+grep 'ooCIo1 '  xe.dat | sed 's/ooCIo1/1 /g'     >> xe_ooCIo.dat
+grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo2 '  xe.dat | sed 's/ooCIo2/2 /g'     >> xe_ooCIo.dat
+grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo3 '  xe.dat | sed 's/ooCIo3/3 /g'     >> xe_ooCIo.dat
+
+#epspdf fit_eq.eps
+#okular fit_eq.pdf
diff --git a/H8_cc-pvdz/plot_error.sh b/H8_cc-pvdz/plot_error.sh
new file mode 100755
index 0000000..86447b8
--- /dev/null
+++ b/H8_cc-pvdz/plot_error.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_error.gnu
+epspdf plot_error.eps
+okular plot_error.pdf
diff --git a/H8_cc-pvdz/plot_pes.sh b/H8_cc-pvdz/plot_pes.sh
new file mode 100755
index 0000000..2aa451d
--- /dev/null
+++ b/H8_cc-pvdz/plot_pes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/H8_cc-pvdz/plot_stat.gnu b/H8_cc-pvdz/plot_stat.gnu
new file mode 100644
index 0000000..d6c925c
--- /dev/null
+++ b/H8_cc-pvdz/plot_stat.gnu
@@ -0,0 +1,53 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat.eps'
+
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[0.0:0.6]
+#set yrange[1e-1:1]
+#set logscale y
+#set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 1
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($2)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($2)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'stat_ooCI.dat'   u 1:($2)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($2)  w lp ls 14  notitle
diff --git a/H8_cc-pvdz/plot_stat.sh b/H8_cc-pvdz/plot_stat.sh
new file mode 100755
index 0000000..fab981e
--- /dev/null
+++ b/H8_cc-pvdz/plot_stat.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1  6.0
+./compute_NPE.pl 2  6.0
+./compute_NPE.pl 3  6.0
+./compute_NPE.pl 4  6.0
+
+gnuplot plot_stat.gnu
+epspdf plot_stat.eps
+okular plot_stat.pdf
diff --git a/H8_cc-pvdz/xe.gnu b/H8_cc-pvdz/xe.gnu
new file mode 100644
index 0000000..7e3d01e
--- /dev/null
+++ b/H8_cc-pvdz/xe.gnu
@@ -0,0 +1,68 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+#set terminal postscript eps size 5.3,3.0 enhanced color \
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'xe.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+
+# VIEW 1:
+set yrange[1.77:1.81]
+set format y "%.2f"
+###################################################################################
+###################################################################################
+
+set xtics 1
+set ytics 0.01
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+
+set style line 3  dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
+set style line 4  dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel "Equilibrium distance (a_{0})"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_CI.dat'      w lp ls 3  notitle, \
+     'xe_CIo.dat'     w lp ls 4  notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_ooCI.dat'    w lp ls 13 notitle, \
+     'xe_ooCIo.dat'   w lp ls 14 notitle
+
+###################################################################################
+###################################################################################
+
+#pause -1
diff --git a/H8_cc-pvdz/xe.sh b/H8_cc-pvdz/xe.sh
new file mode 100755
index 0000000..2896546
--- /dev/null
+++ b/H8_cc-pvdz/xe.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot xe.gnu
+epspdf  xe.eps
+okular  xe.pdf
diff --git a/HF_cc-pvdz/compute_NPE.pl b/HF_cc-pvdz/compute_NPE.pl
new file mode 100755
index 0000000..9a74955
--- /dev/null
+++ b/HF_cc-pvdz/compute_NPE.pl
@@ -0,0 +1,98 @@
+#!/usr/bin/perl
+
+use warnings;
+use strict;
+use List::Util qw(min max);
+
+my $case = $ARGV[0];
+my $xcut = $ARGV[1];
+
+my(@files,@index,$outfile);
+
+if($case==1){
+@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_CIo.dat";
+}
+elsif($case==2){
+@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_ooCIo.dat";
+}
+elsif($case==3){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
+@index = qw( 0 1 2 3 4);
+$outfile = "stat_CI.dat";
+}
+elsif($case==4){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
+@index = qw( 0 1 2 3);
+$outfile = "stat_ooCI.dat";
+}
+else{
+print "case variable not recognized \n";
+die;
+}
+
+my $fci_file = 'pes_fci.dat';
+
+my $n_files = @files;
+
+my (@x0, @y0);
+my ($x, $y, $dy);
+my ($i, $n);
+
+$n=0;
+open(Fi, '<', $fci_file) or die $!;
+  while(<Fi>){
+    my @line =  split( /\s+/, $_ );
+    $n++;
+    $x0[$n] = $line[0];
+    $y0[$n] = $line[1];
+    if($x0[$n]>$xcut){last};
+  }
+close(Fi);
+
+  if(-e $outfile){unlink $outfile};
+	
+  open(Fo, '>>', $outfile) or die $!;
+  for ( my $j = 0; $j < $n_files; $j++ ){
+
+    if(-e $files[$j]){
+
+      my $maxy = -1e99;
+      my $miny =  1e99;
+
+      #     my $m=0;
+      #     open(Fi, '<', $files[$j]) or die $!;
+      #       while(<Fi>){
+      #         $m++;
+      #       }
+      #     close(Fi);
+
+      #          if($m==$n){
+        my $m=0;
+        open(Fi, '<', $files[$j]) or die $!;
+          while(<Fi>){
+            my @line =  split( /\s+/, $_ );
+            $m++;
+            $x = $line[0];
+            $y = $line[1];
+            $dy    = $y - $y0[$m];
+            $maxy = max($maxy,$dy);
+            $miny = min($miny,$dy);
+	    if($x==$xcut){last};
+          }
+        close(Fi);
+
+        if($x==$xcut){
+          my $npe = $maxy - $miny;
+          my $closeness = $maxy + $miny;
+          print Fo "$index[$j]  $npe  $closeness  $maxy  $miny \n";
+	}
+	#     }
+
+    }
+
+  }
+  close(Fo);
diff --git a/HF_cc-pvdz/cp_to_manuscript.sh b/HF_cc-pvdz/cp_to_manuscript.sh
new file mode 100755
index 0000000..59eb28c
--- /dev/null
+++ b/HF_cc-pvdz/cp_to_manuscript.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+mol='hf'
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf   $path/${mol}_pes.pdf
+cp plot_error.pdf $path/${mol}_pes_error.pdf
+cp plot_stat.pdf  $path/${mol}_pes_stat.pdf
+cp xe.pdf         $path/${mol}_xe.pdf
diff --git a/HF_cc-pvdz/fit_eq.gnu b/HF_cc-pvdz/fit_eq.gnu
new file mode 100644
index 0000000..f204451
--- /dev/null
+++ b/HF_cc-pvdz/fit_eq.gnu
@@ -0,0 +1,300 @@
+#!/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 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 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
+
+# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
+}
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 13 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 13 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
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/HF_cc-pvdz/fit_eq.sh b/HF_cc-pvdz/fit_eq.sh
new file mode 100755
index 0000000..753c081
--- /dev/null
+++ b/HF_cc-pvdz/fit_eq.sh
@@ -0,0 +1,62 @@
+#!/bin/bash
+
+if [ -f "fit.log" ]; then
+  rm "fit.log"
+fi
+
+gnuplot fit_eq.gnu
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
+        sed 's/xe0 /FCI      /g' |
+        sed 's/xe1 /RHF      /g' |
+        sed 's/xe2 /hfCISD   /g' |
+        sed 's/xe3 /hfCISDT  /g' |
+        sed 's/xe4 /hfCISDTQ /g' |
+        sed 's/xe5 /hfCIo1   /g' |
+        sed 's/xe6 /hfCIo1.5 /g' |
+        sed 's/xe7 /hfCIo2   /g' |
+        sed 's/xe8 /hfCIo2.5 /g' |
+        sed 's/xe9 /hfCIo3   /g' |
+        sed 's/xe10/hfCIo3.5 /g' |
+        sed 's/xe11/hfCIo4   /g' |
+        sed 's/xe12/ooCISD   /g' |
+        sed 's/xe13/ooCISDT  /g' |
+        sed 's/xe14/ooCIo1   /g' |
+        sed 's/xe15/ooCIo1.5 /g' |
+        sed 's/xe16/ooCIo2   /g' |
+        sed 's/xe17/ooCIo2.5 /g' |
+        sed 's/xe18/ooCIo3   /g' > xe.dat
+
+
+grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' >  xe_FCI.dat
+grep 'FCI' xe.dat | sed 's/FCI/4.1 /g'  >> xe_FCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'      >  xe_CI.dat
+grep 'RHF'      xe.dat | sed 's/RHF/1 /g'      >> xe_CI.dat
+grep 'hfCISD '  xe.dat | sed 's/hfCISD/2 /g'   >> xe_CI.dat
+grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g'  >> xe_CI.dat
+grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
+
+grep 'RHF'     xe.dat | sed 's/RHF/0 /g'     >  xe_ooCI.dat
+grep 'RHF'     xe.dat | sed 's/RHF/1 /g'     >> xe_ooCI.dat
+grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g'  >> xe_ooCI.dat
+grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_CIo.dat
+grep 'hfCIo1 '  xe.dat | sed 's/hfCIo1/1 /g'     >> xe_CIo.dat
+grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
+grep 'hfCIo2 '  xe.dat | sed 's/hfCIo2/2 /g'     >> xe_CIo.dat
+grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
+grep 'hfCIo3 '  xe.dat | sed 's/hfCIo3/3 /g'     >> xe_CIo.dat
+grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
+grep 'hfCIo4 '  xe.dat | sed 's/hfCIo4/4 /g'     >> xe_CIo.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_ooCIo.dat
+grep 'ooCIo1 '  xe.dat | sed 's/ooCIo1/1 /g'     >> xe_ooCIo.dat
+grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo2 '  xe.dat | sed 's/ooCIo2/2 /g'     >> xe_ooCIo.dat
+grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo3 '  xe.dat | sed 's/ooCIo3/3 /g'     >> xe_ooCIo.dat
+
+#epspdf fit_eq.eps
+#okular fit_eq.pdf
diff --git a/HF_cc-pvdz/plot.gnu b/HF_cc-pvdz/plot.gnu
new file mode 100644
index 0000000..698ddf7
--- /dev/null
+++ b/HF_cc-pvdz/plot.gnu
@@ -0,0 +1,54 @@
+#!/bin/gnuplot
+
+#r=0.9 angs
+
+efci=-100.22817351
+
+#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 \
+    font 'Helvetica,18' linewidth 2
+set output 'plot.eps'
+
+xmin=-0.1
+xmax=3.5
+ymin=0.0
+ymax=0.2
+
+set grid
+
+#set format y "%.0e*10^{%T}"
+set format y "10^{%T}"
+
+#set xrange[-0.1:3.1]
+set xrange[-0.1:4.1]
+#set yrange[0.0:0.2]
+
+set logscale y
+set yrange[1e-4:0.3]
+#set yrange[1e-4:1.0]
+
+#set xrange[1.9:3.1]
+#set yrange[0.0:0.006]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray60"    pt 13 ps 1.75
+set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps  1.75
+set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+
+set style line 11 dt 1 lw 1.5 linecolor rgb "gray60" 
+set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps  1.75
+set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+
+set xlabel 'Computational scaling'
+set ylabel 'Energy error (Hartree)'
+
+plot 'r0.9_ciexc.dat'   u 1:($2-efci)  w lp ls 3  notitle, \
+     'r0.9_oociexc.dat' u 1:($2-efci)  w l  ls 11 notitle, \
+     'r0.9_oociexc.dat' u 1:($2-efci)  w lp ls 13 notitle, \
+     'r0.9_cio.dat'     u 1:($2-efci)  w lp ls 4  notitle, \
+     'r0.9_oocio.dat'   u 1:($2-efci)  w l  ls 11 notitle, \
+     'r0.9_oocio.dat'   u 1:($2-efci)  w lp ls 14 notitle
+
+#pause -1
diff --git a/HF_cc-pvdz/plot.sh b/HF_cc-pvdz/plot.sh
new file mode 100755
index 0000000..f9f68b6
--- /dev/null
+++ b/HF_cc-pvdz/plot.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot.gnu
+epspdf plot.eps
+okular plot.pdf
diff --git a/HF_cc-pvdz/plot_close.gnu b/HF_cc-pvdz/plot_close.gnu
new file mode 100644
index 0000000..32dd9af
--- /dev/null
+++ b/HF_cc-pvdz/plot_close.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_close.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[1e-4:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 2
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($3)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($3)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCI.dat'   u 1:($3)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($3)  w lp ls 14  notitle
diff --git a/HF_cc-pvdz/plot_close.sh b/HF_cc-pvdz/plot_close.sh
new file mode 100755
index 0000000..cb95335
--- /dev/null
+++ b/HF_cc-pvdz/plot_close.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1 6.0
+./compute_NPE.pl 2 6.0
+./compute_NPE.pl 3 6.0
+./compute_NPE.pl 4 6.0
+
+gnuplot plot_close.gnu
+epspdf plot_close.eps
+okular plot_close.pdf
diff --git a/HF_cc-pvdz/plot_error.sh b/HF_cc-pvdz/plot_error.sh
new file mode 100755
index 0000000..86447b8
--- /dev/null
+++ b/HF_cc-pvdz/plot_error.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_error.gnu
+epspdf plot_error.eps
+okular plot_error.pdf
diff --git a/HF_cc-pvdz/plot_error_1.gnu b/HF_cc-pvdz/plot_error_1.gnu
new file mode 100644
index 0000000..66f26fd
--- /dev/null
+++ b/HF_cc-pvdz/plot_error_1.gnu
@@ -0,0 +1,68 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_error.png'
+set terminal postscript eps size 5.3,3.0 enhanced color \
+    font 'Helvetica,16' linewidth 2
+set output 'plot_error.eps'
+
+xmin=0.5
+xmax=6.0
+ymin=1.0e-3
+ymax=1.0
+
+set xrange[0.5:6.0]
+
+# VIEW 1
+set logscale y
+set yrange[1.0e-3:1.0]
+# VIEW 2
+#set yrange[0.0:0.5]
+# VIEW 3
+#set yrange[0.0:0.08]
+# VIEW 4
+#set yrange[0.0:0.005]
+
+set style line 1 dt 1 lw 2 linecolor rgb "gray"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+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 ylabel 'Energy error (Hartree)'
+
+plot '< paste pes_fci.dat pes_rhf.dat'   using 1:($4-$2) w l ls 1 notitle, \
+     '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_CIo1.dat'   using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo3.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 13 notitle, \
+     '< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 13 notitle, \
+     '< paste pes_fci.dat pes_ooCIo1.dat'   using 1:($4-$2) w l ls 15 notitle, \
+     '< paste pes_fci.dat pes_ooCIo1.5.dat'   using 1:($4-$2) w l ls 15 notitle, \
+     '< paste pes_fci.dat pes_ooCIo2.dat'   using 1:($4-$2) w l ls 14 notitle, \
+     '< paste pes_fci.dat pes_fci.dat'   using 1:($4-$2) w l ls 2 notitle
+#    '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
+#    '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+#    '< paste pes_fci.dat pes_CIo4.dat'   using 1:($4-$2) w l ls 4 notitle, \
+#    '< paste pes_fci.dat pes_pccd.dat'  using 1:($4-$2) w l ls 6 notitle, \
+#    '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+
+#pause -1
diff --git a/HF_cc-pvdz/plot_pes.sh b/HF_cc-pvdz/plot_pes.sh
new file mode 100755
index 0000000..2aa451d
--- /dev/null
+++ b/HF_cc-pvdz/plot_pes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/HF_cc-pvdz/plot_pes_1.gnu b/HF_cc-pvdz/plot_pes_1.gnu
new file mode 100644
index 0000000..731dab6
--- /dev/null
+++ b/HF_cc-pvdz/plot_pes_1.gnu
@@ -0,0 +1,102 @@
+#!/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 \
+    font 'Helvetica,18' linewidth 2
+set output 'plot_pes.eps'
+
+xmin=0.5
+xmax=6.0
+ymin=-100.25
+ymax=-99.85
+
+
+set xrange[0.5:6.0]
+set yrange[-100.25:-99.85]
+# ZOOM:
+#set xrange[2.0:12.0]
+#set yrange[-100.05:-99.94]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray60"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 1 lw 1 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+set style line 11 dt 1 lw 2 linecolor rgb "gray60"
+set style line 13 dt 2 lw 2 linecolor rgb "light-red"
+set style line 14 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 15 dt 2 lw 1 linecolor rgb "sea-green"
+
+set xlabel 'Distance (angstrom)'
+set ylabel 'Energy (Hartree)'
+
+# get the relation of x- and y-range
+dx = xmax-xmin
+dy = ymax-ymin
+s1 = dx/dy
+# get ratio of axes
+s2 = 3.0/5.3
+# helper function for getting the rotation angle of the labels in degree
+deg(x) = x/pi*180.0
+r(x) = deg(atan(s1*s2*x))
+# function for fitting
+f(x) = a*x+b
+
+fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
+set label 1 'RHF' at 1.3,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
+
+fit [2.5:3.5] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
+set label 2 'CISD' at 3.0,-99.95 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [2.5:3.5] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
+set label 3 'CISDT' at 3.0,-100.010 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+#fit [2.5:3.5] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
+#set label 4 'CISDTQ' at 3.0,-100.040  rotate by r(a) center tc ls 3 #font 'Verdana,20'
+
+fit [3.0:5.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
+set label 12 'CIo2' at 4.0,-99.962  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [3.0:5.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
+set label 13 'CIo3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
+#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
+set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'
+
+
+plot 'pes_rhf.dat'   w l ls 1 notitle, \
+     'pes_s4.e2.dat' w l ls 3 notitle, \
+     'pes_s6.e3.dat' w l ls 3 notitle, \
+     'pes_CIo1.dat'   w l ls 5 notitle, \
+     'pes_CIo1.5.dat' w l ls 5 notitle, \
+     'pes_CIo2.dat'   w l ls 4 notitle, \
+     'pes_CIo2.5.dat' w l ls 5 notitle, \
+     'pes_CIo3.dat'   w l ls 4 notitle, \
+     'pes_ooCISD.dat' w l ls 11 notitle, \
+     'pes_ooCISDT.dat' w l ls 11 notitle, \
+     'pes_ooCIo1.dat'   w l ls 1 notitle, \
+     'pes_ooCIo1.5.dat' w l ls 1 notitle, \
+     'pes_ooCIo2.dat'   w l ls 11 notitle, \
+     'pes_ooCISD.dat' w l ls 13 notitle, \
+     'pes_ooCISDT.dat' w l ls 13 notitle, \
+     'pes_ooCIo1.dat'   w l ls 15 notitle, \
+     'pes_ooCIo1.5.dat' w l ls 15 notitle, \
+     'pes_ooCIo2.dat'   w l ls 14 notitle, \
+     'pes_fci.dat'   w l ls 2 notitle
+#    'pes_ccsd.dat'  w l ls 6 notitle, \
+#    'pes_pccd.dat'  w l ls 6 notitle, \
+#    'pes_ccsdt.dat'  w l ls 6 notitle, \
+#    'pes_CIo3.5.dat' w l ls 5 notitle, \
+#    'pes_s8.e4.dat' w l ls 3 notitle, \
+#    'pes_CIo4.dat'   w l ls 4 notitle, \
+#    'pes_s0.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e3.dat' w l ls 1 notitle, \
+#    'pes_s4.e3.dat' w l ls 1 notitle, \
+#    'pes_s0.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e4.dat' w l ls 1 notitle, \
+#    'pes_s4.e4.dat' w l ls 1 notitle, \
+
+#pause -1
diff --git a/HF_cc-pvdz/plot_stat.gnu b/HF_cc-pvdz/plot_stat.gnu
new file mode 100644
index 0000000..ec7814f
--- /dev/null
+++ b/HF_cc-pvdz/plot_stat.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[1e-4:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 1
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($2)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($2)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCI.dat'   u 1:($2)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($2)  w lp ls 14  notitle
diff --git a/HF_cc-pvdz/plot_stat.sh b/HF_cc-pvdz/plot_stat.sh
new file mode 100755
index 0000000..7df7142
--- /dev/null
+++ b/HF_cc-pvdz/plot_stat.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1 6.0
+./compute_NPE.pl 2 6.0
+./compute_NPE.pl 3 6.0
+./compute_NPE.pl 4 6.0
+
+gnuplot plot_stat.gnu
+epspdf plot_stat.eps
+okular plot_stat.pdf
diff --git a/HF_cc-pvdz/xe.gnu b/HF_cc-pvdz/xe.gnu
new file mode 100644
index 0000000..977d909
--- /dev/null
+++ b/HF_cc-pvdz/xe.gnu
@@ -0,0 +1,68 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+#set terminal postscript eps size 5.3,3.0 enhanced color \
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'xe.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+
+# VIEW 1:
+set yrange[0.89:0.93]
+set format y "%.2f"
+###################################################################################
+###################################################################################
+
+set xtics 1
+set ytics 0.01
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+
+set style line 3  dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
+set style line 4  dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel "Equilibrium distance ({\305})"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_CI.dat'      w lp ls 3  notitle, \
+     'xe_CIo.dat'     w lp ls 4  notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_ooCI.dat'    w lp ls 13 notitle, \
+     'xe_ooCIo.dat'   w lp ls 14 notitle
+
+###################################################################################
+###################################################################################
+
+#pause -1
diff --git a/HF_cc-pvdz/xe.sh b/HF_cc-pvdz/xe.sh
new file mode 100755
index 0000000..2896546
--- /dev/null
+++ b/HF_cc-pvdz/xe.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot xe.gnu
+epspdf  xe.eps
+okular  xe.pdf
diff --git a/Manuscript/table_CIo.pdf b/Manuscript/table_CIo.pdf
new file mode 100644
index 0000000..8abd857
Binary files /dev/null and b/Manuscript/table_CIo.pdf differ
diff --git a/Manuscript/table_exc_full.pdf b/Manuscript/table_exc_full.pdf
new file mode 100644
index 0000000..bcdf69f
Binary files /dev/null and b/Manuscript/table_exc_full.pdf differ
diff --git a/Manuscript/table_sen_full.pdf b/Manuscript/table_sen_full.pdf
new file mode 100644
index 0000000..a525cf4
Binary files /dev/null and b/Manuscript/table_sen_full.pdf differ
diff --git a/N2_cc-pvdz/compute_NPE.pl b/N2_cc-pvdz/compute_NPE.pl
new file mode 100755
index 0000000..9a74955
--- /dev/null
+++ b/N2_cc-pvdz/compute_NPE.pl
@@ -0,0 +1,98 @@
+#!/usr/bin/perl
+
+use warnings;
+use strict;
+use List::Util qw(min max);
+
+my $case = $ARGV[0];
+my $xcut = $ARGV[1];
+
+my(@files,@index,$outfile);
+
+if($case==1){
+@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_CIo.dat";
+}
+elsif($case==2){
+@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_ooCIo.dat";
+}
+elsif($case==3){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
+@index = qw( 0 1 2 3 4);
+$outfile = "stat_CI.dat";
+}
+elsif($case==4){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
+@index = qw( 0 1 2 3);
+$outfile = "stat_ooCI.dat";
+}
+else{
+print "case variable not recognized \n";
+die;
+}
+
+my $fci_file = 'pes_fci.dat';
+
+my $n_files = @files;
+
+my (@x0, @y0);
+my ($x, $y, $dy);
+my ($i, $n);
+
+$n=0;
+open(Fi, '<', $fci_file) or die $!;
+  while(<Fi>){
+    my @line =  split( /\s+/, $_ );
+    $n++;
+    $x0[$n] = $line[0];
+    $y0[$n] = $line[1];
+    if($x0[$n]>$xcut){last};
+  }
+close(Fi);
+
+  if(-e $outfile){unlink $outfile};
+	
+  open(Fo, '>>', $outfile) or die $!;
+  for ( my $j = 0; $j < $n_files; $j++ ){
+
+    if(-e $files[$j]){
+
+      my $maxy = -1e99;
+      my $miny =  1e99;
+
+      #     my $m=0;
+      #     open(Fi, '<', $files[$j]) or die $!;
+      #       while(<Fi>){
+      #         $m++;
+      #       }
+      #     close(Fi);
+
+      #          if($m==$n){
+        my $m=0;
+        open(Fi, '<', $files[$j]) or die $!;
+          while(<Fi>){
+            my @line =  split( /\s+/, $_ );
+            $m++;
+            $x = $line[0];
+            $y = $line[1];
+            $dy    = $y - $y0[$m];
+            $maxy = max($maxy,$dy);
+            $miny = min($miny,$dy);
+	    if($x==$xcut){last};
+          }
+        close(Fi);
+
+        if($x==$xcut){
+          my $npe = $maxy - $miny;
+          my $closeness = $maxy + $miny;
+          print Fo "$index[$j]  $npe  $closeness  $maxy  $miny \n";
+	}
+	#     }
+
+    }
+
+  }
+  close(Fo);
diff --git a/N2_cc-pvdz/cp_to_manuscript.sh b/N2_cc-pvdz/cp_to_manuscript.sh
new file mode 100755
index 0000000..94686a0
--- /dev/null
+++ b/N2_cc-pvdz/cp_to_manuscript.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+mol='n2'
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf   $path/${mol}_pes.pdf
+cp plot_error.pdf $path/${mol}_pes_error.pdf
+cp plot_stat.pdf  $path/${mol}_pes_stat.pdf
+cp xe.pdf         $path/${mol}_xe.pdf
diff --git a/N2_cc-pvdz/fit_eq.gnu b/N2_cc-pvdz/fit_eq.gnu
new file mode 100644
index 0000000..0b59b97
--- /dev/null
+++ b/N2_cc-pvdz/fit_eq.gnu
@@ -0,0 +1,299 @@
+#!/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:
+set xrange[0.7:4.0]
+xmin=0.95
+xmax=1.30
+
+# VIEW 1:
+set yrange[-109.30:-108.30]
+###################################################################################
+###################################################################################
+
+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 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 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
+
+# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
+}
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 13 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 13 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
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/N2_cc-pvdz/fit_eq.sh b/N2_cc-pvdz/fit_eq.sh
new file mode 100755
index 0000000..753c081
--- /dev/null
+++ b/N2_cc-pvdz/fit_eq.sh
@@ -0,0 +1,62 @@
+#!/bin/bash
+
+if [ -f "fit.log" ]; then
+  rm "fit.log"
+fi
+
+gnuplot fit_eq.gnu
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
+        sed 's/xe0 /FCI      /g' |
+        sed 's/xe1 /RHF      /g' |
+        sed 's/xe2 /hfCISD   /g' |
+        sed 's/xe3 /hfCISDT  /g' |
+        sed 's/xe4 /hfCISDTQ /g' |
+        sed 's/xe5 /hfCIo1   /g' |
+        sed 's/xe6 /hfCIo1.5 /g' |
+        sed 's/xe7 /hfCIo2   /g' |
+        sed 's/xe8 /hfCIo2.5 /g' |
+        sed 's/xe9 /hfCIo3   /g' |
+        sed 's/xe10/hfCIo3.5 /g' |
+        sed 's/xe11/hfCIo4   /g' |
+        sed 's/xe12/ooCISD   /g' |
+        sed 's/xe13/ooCISDT  /g' |
+        sed 's/xe14/ooCIo1   /g' |
+        sed 's/xe15/ooCIo1.5 /g' |
+        sed 's/xe16/ooCIo2   /g' |
+        sed 's/xe17/ooCIo2.5 /g' |
+        sed 's/xe18/ooCIo3   /g' > xe.dat
+
+
+grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' >  xe_FCI.dat
+grep 'FCI' xe.dat | sed 's/FCI/4.1 /g'  >> xe_FCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'      >  xe_CI.dat
+grep 'RHF'      xe.dat | sed 's/RHF/1 /g'      >> xe_CI.dat
+grep 'hfCISD '  xe.dat | sed 's/hfCISD/2 /g'   >> xe_CI.dat
+grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g'  >> xe_CI.dat
+grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
+
+grep 'RHF'     xe.dat | sed 's/RHF/0 /g'     >  xe_ooCI.dat
+grep 'RHF'     xe.dat | sed 's/RHF/1 /g'     >> xe_ooCI.dat
+grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g'  >> xe_ooCI.dat
+grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_CIo.dat
+grep 'hfCIo1 '  xe.dat | sed 's/hfCIo1/1 /g'     >> xe_CIo.dat
+grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
+grep 'hfCIo2 '  xe.dat | sed 's/hfCIo2/2 /g'     >> xe_CIo.dat
+grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
+grep 'hfCIo3 '  xe.dat | sed 's/hfCIo3/3 /g'     >> xe_CIo.dat
+grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
+grep 'hfCIo4 '  xe.dat | sed 's/hfCIo4/4 /g'     >> xe_CIo.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_ooCIo.dat
+grep 'ooCIo1 '  xe.dat | sed 's/ooCIo1/1 /g'     >> xe_ooCIo.dat
+grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo2 '  xe.dat | sed 's/ooCIo2/2 /g'     >> xe_ooCIo.dat
+grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo3 '  xe.dat | sed 's/ooCIo3/3 /g'     >> xe_ooCIo.dat
+
+#epspdf fit_eq.eps
+#okular fit_eq.pdf
diff --git a/N2_cc-pvdz/plot.gnu b/N2_cc-pvdz/plot.gnu
new file mode 100644
index 0000000..1f20155
--- /dev/null
+++ b/N2_cc-pvdz/plot.gnu
@@ -0,0 +1,54 @@
+#!/bin/gnuplot
+
+#r=1.1 angs
+
+efci=-109.27724761
+
+#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 \
+    font 'Helvetica,18' linewidth 2
+set output 'plot.eps'
+
+xmin=-0.1
+xmax=3.5
+ymin=0.0
+ymax=1.0
+
+set grid
+
+#set format y "%.0e*10^{%T}"
+set format y "10^{%T}"
+
+#set xrange[-0.1:3.1]
+set xrange[-0.1:5.1]
+#set yrange[0.0:0.2]
+
+set logscale y
+set yrange[1e-5:1]
+#set yrange[1e-4:1.0]
+
+#set xrange[1.9:3.1]
+#set yrange[0.0:0.006]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray60"    pt 13 ps 1.75
+set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps  1.75
+set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+
+set style line 11 dt 1 lw 1.5 linecolor rgb "gray60" 
+set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps  1.75
+set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+
+set xlabel 'Computational scaling'
+set ylabel 'Energy error (Hartree)'
+
+plot 'r1.1_ciexc.dat'   u 1:($2-efci)  w lp ls 3  notitle, \
+     'r1.1_oociexc.dat' u 1:($2-efci)  w l  ls 11 notitle, \
+     'r1.1_oociexc.dat' u 1:($2-efci)  w lp ls 13 notitle, \
+     'r1.1_cio.dat'     u 1:($2-efci)  w lp ls 4  notitle, \
+     'r1.1_oocio.dat'   u 1:($2-efci)  w l  ls 11 notitle, \
+     'r1.1_oocio.dat'   u 1:($2-efci)  w lp ls 14 notitle
+
+#pause -1
diff --git a/N2_cc-pvdz/plot.sh b/N2_cc-pvdz/plot.sh
new file mode 100755
index 0000000..f9f68b6
--- /dev/null
+++ b/N2_cc-pvdz/plot.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot.gnu
+epspdf plot.eps
+okular plot.pdf
diff --git a/N2_cc-pvdz/plot_error.sh b/N2_cc-pvdz/plot_error.sh
new file mode 100755
index 0000000..86447b8
--- /dev/null
+++ b/N2_cc-pvdz/plot_error.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_error.gnu
+epspdf plot_error.eps
+okular plot_error.pdf
diff --git a/N2_cc-pvdz/plot_error_1.gnu b/N2_cc-pvdz/plot_error_1.gnu
new file mode 100644
index 0000000..8525543
--- /dev/null
+++ b/N2_cc-pvdz/plot_error_1.gnu
@@ -0,0 +1,48 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_error.png'
+
+set xrange[0.7:4.0]
+# VIEW 1
+#set logscale y
+#set yrange[1.0e-4:2.0]
+# VIEW 2
+set yrange[0.0:0.5]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray"
+set style line 2 dt 1 lw 1 linecolor rgb "red"
+set style line 3 dt 1 lw 1 linecolor rgb "green"
+set style line 4 dt 1 lw 1 linecolor rgb "blue"
+set style line 5 dt 2 lw 1 linecolor rgb "blue"
+set style line 6 dt 1 lw 1 linecolor rgb "orange"
+
+set xlabel 'Distance (angstrom)'
+set ylabel 'Energy error (Hartree)'
+
+plot '< paste pes_fci.dat pes_rhf.dat'   using 1:($4-$2) w l ls 1 notitle, \
+     '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_s10.e5.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_CIo1.dat'   using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo3.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo4.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo4.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo5.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_fci.dat'   using 1:($4-$2) w l ls 2 notitle
+#    '< paste pes_fci.dat pes_s12.e6.dat' using 1:($4-$2) w l ls 3 notitle, \
+#    '< paste pes_fci.dat pes_pccd.dat'  using 1:($4-$2) w l ls 6 notitle, \
+#    '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+
+pause -1
diff --git a/N2_cc-pvdz/plot_pes.sh b/N2_cc-pvdz/plot_pes.sh
new file mode 100755
index 0000000..2aa451d
--- /dev/null
+++ b/N2_cc-pvdz/plot_pes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/N2_cc-pvdz/plot_pes_1.gnu b/N2_cc-pvdz/plot_pes_1.gnu
new file mode 100644
index 0000000..5f413ca
--- /dev/null
+++ b/N2_cc-pvdz/plot_pes_1.gnu
@@ -0,0 +1,106 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 1200,800 enhanced font 'Verdana,18'
+#set output 'plot_pes.png'
+
+set terminal postscript eps size 5.3,3.0 enhanced color \
+    font 'Helvetica,18' linewidth 2
+set output 'plot_pes.eps'
+
+xmin=0.7
+xmax=4.0
+ymin=-109.30
+ymax=-108.30
+
+set xrange[0.7:4.0]
+#set yrange[-109.30:-108.60]
+set yrange[-109.30:-108.30]
+# ZOOM:
+#set xrange[0.95:1.35]
+#set yrange[-109.29:-109.20]
+
+set style line 1 dt 1 lw 2 linecolor rgb "gray"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 13 dt 1 lw 3 linecolor rgb "light-red"
+set style line 14 dt 1 lw 3 linecolor rgb "sea-green"
+set style line 15 dt 2 lw 3 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+set xlabel 'Distance (angstrom)'
+set ylabel 'Energy (Hartree)'
+
+# get the relation of x- and y-range
+dx = xmax-xmin
+dy = ymax-ymin
+s1 = dx/dy
+# get ratio of axes
+s2 = 3.0/5.3
+# helper function for getting the rotation angle of the labels in degree
+deg(x) = x/pi*180.0
+r(x) = deg(atan(s1*s2*x))
+# function for fitting
+f(x) = a*x+b
+
+fit [1.7:1.8] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
+set label 1 'RHF' at 1.75,-108.42 rotate by r(a) center tc ls 1 #font 'Verdana,20'
+fit [2.9:3.1] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
+set label 2 'CISD' at 3.0,-108.53 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [2.9:3.1] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
+set label 3 'CISDT' at 3.0,-108.595 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [2.9:3.1] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
+set label 4 'CISDTQ' at 3.0,-108.840 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+
+fit [3.6:3.8] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
+set label 12 'CIo2' at 3.7,-108.625 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [3.6:3.8] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
+set label 13 'CIo3' at 3.7,-108.830 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [3.0:4.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
+set label 14 'CIo4' at 3.7,-108.920 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
+set label 20 'FCI' at 3.7,-108.980 rotate by r(a) center tc ls 2 #font 'Verdana,20'
+
+
+plot 'pes_rhf.dat'   w l ls 1 notitle, \
+     'pes_s4.e2.dat' w l ls 3 notitle, \
+     'pes_s6.e3.dat' w l ls 3 notitle, \
+     'pes_s8.e4.dat' w l ls 3 notitle, \
+     'pes_CIo1.dat'   w l ls 5 notitle, \
+     'pes_CIo1.5.dat' w l ls 5 notitle, \
+     'pes_CIo2.dat'   w l ls 4 notitle, \
+     'pes_CIo2.5.dat' w l ls 5 notitle, \
+     'pes_CIo3.dat'   w l ls 4 notitle, \
+     'pes_CIo3.5.dat' w l ls 5 notitle, \
+     'pes_CIo4.dat'   w l ls 4 notitle, \
+     'pes_ooCIo1.dat' w l ls 2 notitle, \
+     'pes_fci.dat'   w l ls 2 notitle
+#    'pes_pccd.dat'  w l ls 6 notitle, \
+#    'pes_ccsd.dat'  w l ls 6 notitle, \
+#    'pes_ccsd_t.dat' w l ls 6 notitle, \
+#    'pes_ooCIo2.dat'  w l ls 2 notitle, \
+#    'pes_ooCISD.dat'  w l ls 2 notitle, \
+#    'pes_s10.e5.dat' w l ls 3 notitle, \
+#    'pes_CIo4.5.dat' w l ls 5 notitle, \
+#    'pes_CIo5.dat'   w l ls 4 notitle, \
+#    'pes_s0.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e3.dat' w l ls 1 notitle, \
+#    'pes_s4.e3.dat' w l ls 1 notitle, \
+#    'pes_s0.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e4.dat' w l ls 1 notitle, \
+#    'pes_s4.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e5.dat' w l ls 1 notitle, \
+#    'pes_s4.e5.dat' w l ls 1 notitle, \
+#    'pes_s6.e5.dat' w l ls 1 notitle, \
+#    'pes_s8.e5.dat' w l ls 1 notitle, \
+#    'pes_s0.e6.dat' w l ls 1 notitle, \
+#    'pes_s2.e6.dat' w l ls 1 notitle, \
+#    'pes_s4.e6.dat' w l ls 1 notitle, \
+#    'pes_s6.e6.dat' w l ls 1 notitle, \
+#    'pes_s8.e6.dat' w l ls 1 notitle, \
+#    'pes_s10.e6.dat' w l ls 1 notitle, \
+
+#pause -1
diff --git a/N2_cc-pvdz/plot_r4.gnu b/N2_cc-pvdz/plot_r4.gnu
new file mode 100644
index 0000000..16fe2eb
--- /dev/null
+++ b/N2_cc-pvdz/plot_r4.gnu
@@ -0,0 +1,54 @@
+#!/bin/gnuplot
+
+#r=4.0 angs
+
+efci=-108.95747887
+
+#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 \
+    font 'Helvetica,18' linewidth 2
+set output 'plot_r4.eps'
+
+xmin=-0.1
+xmax=3.5
+ymin=0.0
+ymax=1.0
+
+set grid
+
+#set format y "%.0e*10^{%T}"
+set format y "10^{%T}"
+
+#set xrange[-0.1:3.1]
+set xrange[-0.1:5.1]
+#set yrange[0.0:0.2]
+
+set logscale y
+set yrange[1e-2:2]
+#set yrange[1e-4:1.0]
+
+#set xrange[1.9:3.1]
+#set yrange[0.0:0.006]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray60"    pt 13 ps 1.75
+set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps  1.75
+set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+
+set style line 11 dt 1 lw 1.5 linecolor rgb "gray60" 
+set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps  1.75
+set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+
+set xlabel 'Computational scaling'
+set ylabel 'Energy error (Hartree)'
+
+plot 'r4_ciexc.dat'   u 1:($2-efci)  w lp ls 3  notitle, \
+     'r4_oociexc.dat' u 1:($2-efci)  w l  ls 11 notitle, \
+     'r4_oociexc.dat' u 1:($2-efci)  w lp ls 13 notitle, \
+     'r4_cio.dat'     u 1:($2-efci)  w lp ls 4  notitle, \
+     'r4_oocio.dat'   u 1:($2-efci)  w l  ls 11 notitle, \
+     'r4_oocio.dat'   u 1:($2-efci)  w lp ls 14 notitle
+
+#pause -1
diff --git a/N2_cc-pvdz/plot_r4.sh b/N2_cc-pvdz/plot_r4.sh
new file mode 100755
index 0000000..f58ad82
--- /dev/null
+++ b/N2_cc-pvdz/plot_r4.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_r4.gnu
+epspdf plot_r4.eps
+okular plot_r4.pdf
diff --git a/N2_cc-pvdz/plot_stat.gnu b/N2_cc-pvdz/plot_stat.gnu
new file mode 100644
index 0000000..a92f261
--- /dev/null
+++ b/N2_cc-pvdz/plot_stat.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[1e-2:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 1
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($2)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($2)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCI.dat'   u 1:($2)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($2)  w lp ls 14  notitle
diff --git a/N2_cc-pvdz/plot_stat.sh b/N2_cc-pvdz/plot_stat.sh
new file mode 100755
index 0000000..c6d49b4
--- /dev/null
+++ b/N2_cc-pvdz/plot_stat.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1 4.0
+./compute_NPE.pl 2 4.0
+./compute_NPE.pl 3 4.0
+./compute_NPE.pl 4 4.0
+
+gnuplot plot_stat.gnu
+epspdf plot_stat.eps
+okular plot_stat.pdf
diff --git a/N2_cc-pvdz/xe.gnu b/N2_cc-pvdz/xe.gnu
new file mode 100644
index 0000000..90c837c
--- /dev/null
+++ b/N2_cc-pvdz/xe.gnu
@@ -0,0 +1,70 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+#set terminal postscript eps size 5.3,3.0 enhanced color \
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'xe.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+
+# VIEW 1:
+set yrange[1.07:1.13]
+set format y "%.2f"
+###################################################################################
+###################################################################################
+
+set xtics 1
+set ytics 0.01
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+
+set style line 3  dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
+set style line 4  dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel "Equilibrium distance ({\305})"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_CI.dat'      w lp ls 3  notitle, \
+     'xe_CIo.dat'     w lp ls 4  notitle#, \
+#    'xe_ooCI.dat'    w lp ls 13 notitle, \
+#    'xe_ooCIo.dat'   w lp ls 14 notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_ooCI.dat'    w lp ls 13 notitle, \
+     'xe_ooCIo.dat'   w lp ls 14 notitle
+
+###################################################################################
+###################################################################################
+
+#pause -1
diff --git a/N2_cc-pvdz/xe.sh b/N2_cc-pvdz/xe.sh
new file mode 100755
index 0000000..2896546
--- /dev/null
+++ b/N2_cc-pvdz/xe.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot xe.gnu
+epspdf  xe.eps
+okular  xe.pdf
diff --git a/Ne_cc-pvtz/plot.gnu b/Ne_cc-pvtz/plot.gnu
new file mode 100644
index 0000000..a2cb7e8
--- /dev/null
+++ b/Ne_cc-pvtz/plot.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+efci=-128.67902506
+
+#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 \
+    font 'Helvetica,18' linewidth 2
+set output 'plot.eps'
+
+xmin=-0.1
+xmax=3.5
+ymin=0.0
+ymax=0.2
+
+set grid
+
+#set format y "%.0e*10^{%T}"
+set format y "10^{%T}"
+
+set xrange[-0.1:4.1]
+#set yrange[0.0:0.2]
+
+set logscale y
+set yrange[1e-6:0.3]
+#set yrange[1e-4:1.0]
+
+#set xrange[1.9:3.1]
+#set yrange[0.0:0.006]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray60"    pt 13 ps 1.75
+set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps  1.75
+set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+
+set style line 11 dt 1 lw 1.5 linecolor rgb "gray60" 
+set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps  1.75
+set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+
+set xlabel 'Computational scaling'
+set ylabel 'Energy error (Hartree)'
+
+plot 'ciexc.dat'   u 1:($2-efci)  w lp ls 3  notitle, \
+     'oociexc.dat' u 1:($2-efci)  w l  ls 11 notitle, \
+     'oociexc.dat' u 1:($2-efci)  w lp ls 13 notitle, \
+     'cio.dat'     u 1:($2-efci)  w lp ls 4  notitle, \
+     'oocio.dat'   u 1:($2-efci)  w l  ls 11 notitle, \
+     'oocio.dat'   u 1:($2-efci)  w lp ls 14 notitle
+
+#pause -1
diff --git a/Ne_cc-pvtz/plot.sh b/Ne_cc-pvtz/plot.sh
new file mode 100755
index 0000000..f9f68b6
--- /dev/null
+++ b/Ne_cc-pvtz/plot.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot.gnu
+epspdf plot.eps
+okular plot.pdf
diff --git a/all/plot_stat_1.gnu b/all/plot_stat_1.gnu
new file mode 100644
index 0000000..a30769d
--- /dev/null
+++ b/all/plot_stat_1.gnu
@@ -0,0 +1,73 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 2.65,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat_1.eps'
+
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.4:7.7]
+#set yrange[1e-3:1]
+#set logscale y
+#set format y "10^{%T}"
+set yrange[0.0:0.9]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 2
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.25
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.15
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.00
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,1 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+#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 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 3 lc rgb "light-red"
+set style line 4 lc rgb "sea-green"
+
+set style fill solid
+set boxwidth 0.3
+s=0.35
+
+set xtics ( \
+"Be_{2}" 0.0, \
+"ethylene" 1.0, \
+"F_{2}" 2.0, \
+"H_{2}O" 3.0, \
+"H_{4}" 4.0, \
+"H_{8}" 5.0, \
+"HF" 6.0, \
+"N_{2}" 7.0) \
+rotate by 90 right
+
+set ytics rotate by 90 right
+
+#plot "data.dat" every ::0::0 using 1:3:xtic(2) with boxes ls 1, \
+#     "data.dat" every ::1::2 using 1:3:xtic(2) with boxes ls 2
+
+#set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_rhf.dat'   u ($0):($2)    w boxes ls 3 notitle, \
+     'stat_CIo1.dat'  u ($0+s):($2)  w boxes ls 4 notitle
+
+unset ylabel
+unset label
+
diff --git a/all/plot_stat_1.sh b/all/plot_stat_1.sh
new file mode 100755
index 0000000..ba0f76a
--- /dev/null
+++ b/all/plot_stat_1.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_stat_1.gnu
+epspdf plot_stat_1.eps
+okular plot_stat_1.pdf
diff --git a/all/plot_stat_2.gnu b/all/plot_stat_2.gnu
new file mode 100644
index 0000000..1653ebb
--- /dev/null
+++ b/all/plot_stat_2.gnu
@@ -0,0 +1,75 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat_2.eps'
+
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.4:7.7]
+#set yrange[1e-3:1]
+#set logscale y
+#set format y "10^{%T}"
+set yrange[0.0:0.5]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 2
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.15
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+#set style line 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 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 3 lc rgb "light-red"
+set style line 4 lc rgb "sea-green"
+
+set style fill solid 0.9
+set boxwidth 0.3
+s=0.35
+
+set xtics ( \
+"Be_{2}" 0.0, \
+"ethylene" 1.0, \
+"F_{2}" 2.0, \
+"H_{2}O" 3.0, \
+"H_{4}" 4.0, \
+"H_{8}" 5.0, \
+"HF" 6.0, \
+"N_{2}" 7.0) \
+rotate by 90 right
+
+set ytics rotate by 90 right
+
+#plot "data.dat" every ::0::0 using 1:3:xtic(2) with boxes ls 1, \
+#     "data.dat" every ::1::2 using 1:3:xtic(2) with boxes ls 2
+
+#set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CISD.dat'  u ($0):($2)    w boxes ls 3 notitle, \
+     'stat_CIo2.dat'  u ($0+s):($2)  w boxes ls 4 notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCISD.dat'  u ($0):($2)    w boxes ls 3 notitle, \
+     'stat_ooCIo2.dat'  u ($0+s):($2)  w boxes ls 4 notitle
diff --git a/all/plot_stat_2.sh b/all/plot_stat_2.sh
new file mode 100755
index 0000000..27e413f
--- /dev/null
+++ b/all/plot_stat_2.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_stat_2.gnu
+epspdf plot_stat_2.eps
+okular plot_stat_2.pdf
diff --git a/all/plot_stat_2_closeness.gnu b/all/plot_stat_2_closeness.gnu
new file mode 100644
index 0000000..95f0c4e
--- /dev/null
+++ b/all/plot_stat_2_closeness.gnu
@@ -0,0 +1,75 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat_2_closeness.eps'
+
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.4:7.7]
+#set yrange[1e-3:1]
+#set logscale y
+#set format y "10^{%T}"
+set yrange[0.0:0.5]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 2
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.15
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+#set style line 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 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 3 lc rgb "light-red"
+set style line 4 lc rgb "sea-green"
+
+set style fill solid
+set boxwidth 0.3
+s=0.35
+
+set xtics ( \
+"Be_{2}" 0.0, \
+"ethylene" 1.0, \
+"F_{2}" 2.0, \
+"H_{2}O" 3.0, \
+"H_{4}" 4.0, \
+"H_{8}" 5.0, \
+"HF" 6.0, \
+"N_{2}" 7.0) \
+rotate by 90 right
+
+set ytics rotate by 90 right
+
+#plot "data.dat" every ::0::0 using 1:3:xtic(2) with boxes ls 1, \
+#     "data.dat" every ::1::2 using 1:3:xtic(2) with boxes ls 2
+
+#set xlabel 'Computational scaling'
+set ylabel 'Closeness error (Hartree)'
+
+plot 'stat_CISD.dat'  u ($0):($3)    w boxes ls 3 notitle, \
+     'stat_CIo2.dat'  u ($0+s):($3)  w boxes ls 4 notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCISD.dat'  u ($0):($3)    w boxes ls 3 notitle, \
+     'stat_ooCIo2.dat'  u ($0+s):($3)  w boxes ls 4 notitle
diff --git a/all/plot_stat_2_closeness.sh b/all/plot_stat_2_closeness.sh
new file mode 100755
index 0000000..a082f0f
--- /dev/null
+++ b/all/plot_stat_2_closeness.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_stat_2_closeness.gnu
+epspdf plot_stat_2_closeness.eps
+okular plot_stat_2_closeness.pdf
diff --git a/all/plot_stat_3.gnu b/all/plot_stat_3.gnu
new file mode 100644
index 0000000..5a312b9
--- /dev/null
+++ b/all/plot_stat_3.gnu
@@ -0,0 +1,73 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 2.65,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat_3.eps'
+
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.4:7.7]
+#set yrange[1e-3:1]
+#set logscale y
+#set format y "10^{%T}"
+set yrange[0.0:0.5]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 2
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.25
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.15
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,1 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+#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 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 3 lc rgb "light-red"
+set style line 4 lc rgb "sea-green"
+
+set style fill solid
+set boxwidth 0.3
+s=0.35
+
+set xtics ( \
+"Be_{2}" 0.0, \
+"ethylene" 1.0, \
+"F_{2}" 2.0, \
+"H_{2}O" 3.0, \
+"H_{4}" 4.0, \
+"H_{8}" 5.0, \
+"HF" 6.0, \
+"N_{2}" 7.0) \
+rotate by 90 right
+
+set ytics rotate by 90 right
+
+#plot "data.dat" every ::0::0 using 1:3:xtic(2) with boxes ls 1, \
+#     "data.dat" every ::1::2 using 1:3:xtic(2) with boxes ls 2
+
+#set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CISDT.dat'  u ($0):($2)    w boxes ls 3 notitle, \
+     'stat_CIo3.dat'   u ($0+s):($2)  w boxes ls 4 notitle
+
+#unset ylabel
+#unset label
+
diff --git a/all/plot_stat_3.sh b/all/plot_stat_3.sh
new file mode 100755
index 0000000..d3961bb
--- /dev/null
+++ b/all/plot_stat_3.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_stat_3.gnu
+epspdf plot_stat_3.eps
+okular plot_stat_3.pdf
diff --git a/all/stat_CISD.dat b/all/stat_CISD.dat
new file mode 100644
index 0000000..0cc7584
--- /dev/null
+++ b/all/stat_CISD.dat
@@ -0,0 +1,8 @@
+2  0.00858233000000297  0.0262095499999973  0.0173959400000001  0.00881360999999714 # Be
+2  0.24325322  0.295059719999998  0.269156469999999  0.0259032499999989 # et
+2  0.122002959999975  0.163188520000006  0.14259573999999  0.0205927800000154 # F2
+2  0.133779029999985  0.147979089999993  0.140879059999989  0.0071000300000037 # H2O
+2  0.0389259899999996  0.04125881  0.0400923999999998  0.00116641000000017 # H4
+2  0.33735963  0.352779809999999  0.34506972  0.00771008999999978 # H8
+2  0.0725293199999868  0.0846932600000088  0.0786112899999978  0.00608197000001098 # HF
+2  0.458730219999993  0.485847600000014  0.472288910000003  0.0135586900000106 # N2
diff --git a/all/stat_CISDT.dat b/all/stat_CISDT.dat
new file mode 100644
index 0000000..a75bb17
--- /dev/null
+++ b/all/stat_CISDT.dat
@@ -0,0 +1,8 @@
+3  0.00315309000000141  0.019113149999999  0.0111331200000002  0.00798002999999881  # Be2
+3  0.183071040000002  0.222840559999995  0.202955799999998  0.0198847599999965  # et
+3  0.0841256499999758  0.118932470000004  0.10152905999999  0.0174034100000142 # F2
+3  0.0640254999999996  0.0743389400000041  0.0691822200000018  0.00515672000000222 # H2O
+3  0.0273926599999996  0.0280082599999998  0.0277004599999997  0.00030780000000008  # H4
+#3  0.33373286  0.34450284  0.33911785  0.00538499000000003  # H8
+3  0.0417049999999932  0.051136679999999  0.0464208399999961  0.00471584000000291 # HF
+3  0.39258873  0.411569130000004  0.402078930000002  0.00949020000000189 # N2
diff --git a/all/stat_CIo1.dat b/all/stat_CIo1.dat
new file mode 100644
index 0000000..b336fe3
--- /dev/null
+++ b/all/stat_CIo1.dat
@@ -0,0 +1,8 @@
+1  0.00715022000000332  0.172831579999997  0.0899909000000001  0.0828406799999968 # Be2
+1  0.103322129999995  0.601840209999992  0.352581169999993  0.249259039999998 # et
+1  0.0122087899999883  0.615032110000016  0.313620450000002  0.301411660000014 # F2
+1  0.122177120000003  0.416611899999992  0.269394509999998  0.147217389999994 # H2O
+1  0.2148311  0.30412972  0.25948041  0.0446493100000001 # H4
+1  0.52697453  0.79385675  0.66041564  0.13344111 # H8
+1  0.0277662700000008  0.315402590000019  0.17158443000001  0.143818160000009 # Hf
+1  0.442888029999992  0.818113530000019  0.630500780000006  0.187612750000014 # N2
diff --git a/all/stat_CIo2.dat b/all/stat_CIo2.dat
new file mode 100644
index 0000000..f2b8018
--- /dev/null
+++ b/all/stat_CIo2.dat
@@ -0,0 +1,8 @@
+2  0.00647896000000259  0.0216995400000002  0.0140892500000014  0.0076102899999988 # Be2
+2  0.165449560000013  0.215256740000001  0.190353150000007  0.0249035899999939 # et
+2  0.109349469999984  0.148297769999999  0.128823619999991  0.0194741500000077 # F2
+2  0.124507170000015  0.137031390000004  0.13076928000001  0.00626210999999444 # H2O
+2  0.0123970799999999  0.0139007599999998  0.0131489199999999  0.000751839999999948 # H4
+2  0.31795562  0.33191544  0.32493553  0.00697990999999965 # H8
+2  0.0518967399999894  0.0622111200000006  0.057053929999995  0.00515719000000558 # HF
+2  0.304932319999992  0.32981298  0.317372649999996  0.012440330000004 # N2
diff --git a/all/stat_CIo3.dat b/all/stat_CIo3.dat
new file mode 100644
index 0000000..e5e0554
--- /dev/null
+++ b/all/stat_CIo3.dat
@@ -0,0 +1,7 @@
+3  0.000506339999997607  0.00212970000000112  0.00131801999999936  0.000811680000001758  # Be2
+3  0.0567518699999994  0.0836156499999845  0.0701837599999919  0.0134318899999926  # et
+3  0.00305417999999236  0.0242420399999901  0.0136481099999912  0.0105939299999989  # F2
+3  0.0390774699999952  0.0437587899999983  0.0414181299999967  0.00234066000000155  # H2O
+3  0.000268419999999603  0.000215520000000025  0.000241969999999814  -2.64499999997891e-05  # H4
+3  0.00213768999999786  0.00605267000001675  0.0040951800000073  0.00195749000000944 # HF
+3  0.101855049999983  0.11165385000001  0.106754449999997  0.00489940000001354 # N2
diff --git a/all/stat_ooCISD.dat b/all/stat_ooCISD.dat
new file mode 100644
index 0000000..64206b7
--- /dev/null
+++ b/all/stat_ooCISD.dat
@@ -0,0 +1,5 @@
+2  0.00825518000000258  0.0257617599999982  0.0170084700000004  0.0087532899999978 # Be2
+2  0.237244750000002  0.288915849999995  0.263080299999999  0.0258355499999965 # et
+2  0.120478679999991  0.161305940000005  0.140892309999998  0.0204136300000073 # F2
+2  0.0640768899999955  0.0757367900000077  0.0699068400000016  0.00582995000000608 # HF
+2  0.457967956768996  0.484803123403012  0.471385540086004  0.0134175833170076 # N2
diff --git a/all/stat_ooCIo1.dat b/all/stat_ooCIo1.dat
new file mode 100644
index 0000000..7d140a1
--- /dev/null
+++ b/all/stat_ooCIo1.dat
@@ -0,0 +1,4 @@
+1  0.133512519999996  0.449018839999994  0.291265679999995  0.157753159999999 # et
+1  0.0532371399999647  0.469518660000006  0.261377899999985  0.20814076000002 # F2
+1  0.0440150600000067  0.210347400000003  0.127181230000005  0.0831661699999984 # HF
+1  0.478284338055005  0.730218098459005  0.604251218257005  0.125966880202 # N2
diff --git a/all/stat_ooCIo2.dat b/all/stat_ooCIo2.dat
new file mode 100644
index 0000000..a996a7a
--- /dev/null
+++ b/all/stat_ooCIo2.dat
@@ -0,0 +1,4 @@
+2  0.00387066999999774  0.0137924300000023  0.00883155000000002  0.00496088000000228 # Be2
+2  0.0738578000000132  0.108515180000012  0.0911864900000126  0.0173286899999994 # F2
+2  0.0324007100000046  0.0419862300000062  0.0371934700000054  0.00479276000000084 # HF
+2  0.292278868541985  0.31663449328201  0.304456680911997  0.0121778123700125 # N2
diff --git a/all/stat_rhf.dat b/all/stat_rhf.dat
new file mode 100644
index 0000000..b79e6f2
--- /dev/null
+++ b/all/stat_rhf.dat
@@ -0,0 +1,8 @@
+0  0.0354266356000004  0.2391827818  0.1373047087  0.1018780731 # Be2
+0  0.473499994000022  1.044138026  0.758819010000011  0.285319015999988 # et
+0  0.373399535999994  1.08806501400002  0.730732275000008  0.357332739000014 # F2
+0  0.324567283800008  0.699536195400015  0.512051739600011  0.187484455800004 # H2O
+0  0.40742469955  0.55319465727  0.48030967841  0.0728849788599999 # H4
+0  0.56630361292  0.89066681508  0.728485214  0.16218160108 # H8
+0  0.271943935699994  0.650069468499993  0.461006702099994  0.189062766399999 # HF
+0  0.856654722999991  1.321177699  1.088916211  0.232261488000006 # N2
diff --git a/ethylene_cc-pvdz/compute_NPE.pl b/ethylene_cc-pvdz/compute_NPE.pl
new file mode 100755
index 0000000..9a74955
--- /dev/null
+++ b/ethylene_cc-pvdz/compute_NPE.pl
@@ -0,0 +1,98 @@
+#!/usr/bin/perl
+
+use warnings;
+use strict;
+use List::Util qw(min max);
+
+my $case = $ARGV[0];
+my $xcut = $ARGV[1];
+
+my(@files,@index,$outfile);
+
+if($case==1){
+@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_CIo.dat";
+}
+elsif($case==2){
+@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
+@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
+$outfile = "stat_ooCIo.dat";
+}
+elsif($case==3){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
+@index = qw( 0 1 2 3 4);
+$outfile = "stat_CI.dat";
+}
+elsif($case==4){
+@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
+@index = qw( 0 1 2 3);
+$outfile = "stat_ooCI.dat";
+}
+else{
+print "case variable not recognized \n";
+die;
+}
+
+my $fci_file = 'pes_fci.dat';
+
+my $n_files = @files;
+
+my (@x0, @y0);
+my ($x, $y, $dy);
+my ($i, $n);
+
+$n=0;
+open(Fi, '<', $fci_file) or die $!;
+  while(<Fi>){
+    my @line =  split( /\s+/, $_ );
+    $n++;
+    $x0[$n] = $line[0];
+    $y0[$n] = $line[1];
+    if($x0[$n]>$xcut){last};
+  }
+close(Fi);
+
+  if(-e $outfile){unlink $outfile};
+	
+  open(Fo, '>>', $outfile) or die $!;
+  for ( my $j = 0; $j < $n_files; $j++ ){
+
+    if(-e $files[$j]){
+
+      my $maxy = -1e99;
+      my $miny =  1e99;
+
+      #     my $m=0;
+      #     open(Fi, '<', $files[$j]) or die $!;
+      #       while(<Fi>){
+      #         $m++;
+      #       }
+      #     close(Fi);
+
+      #          if($m==$n){
+        my $m=0;
+        open(Fi, '<', $files[$j]) or die $!;
+          while(<Fi>){
+            my @line =  split( /\s+/, $_ );
+            $m++;
+            $x = $line[0];
+            $y = $line[1];
+            $dy    = $y - $y0[$m];
+            $maxy = max($maxy,$dy);
+            $miny = min($miny,$dy);
+	    if($x==$xcut){last};
+          }
+        close(Fi);
+
+        if($x==$xcut){
+          my $npe = $maxy - $miny;
+          my $closeness = $maxy + $miny;
+          print Fo "$index[$j]  $npe  $closeness  $maxy  $miny \n";
+	}
+	#     }
+
+    }
+
+  }
+  close(Fo);
diff --git a/ethylene_cc-pvdz/cp_to_manuscript.sh b/ethylene_cc-pvdz/cp_to_manuscript.sh
new file mode 100755
index 0000000..b4206b6
--- /dev/null
+++ b/ethylene_cc-pvdz/cp_to_manuscript.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+mol='ethylene'
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf   $path/${mol}_pes.pdf
+cp plot_error.pdf $path/${mol}_pes_error.pdf
+cp plot_stat.pdf  $path/${mol}_pes_stat.pdf
+cp xe.pdf         $path/${mol}_xe.pdf
diff --git a/ethylene_cc-pvdz/fit_eq.gnu b/ethylene_cc-pvdz/fit_eq.gnu
new file mode 100644
index 0000000..5333a02
--- /dev/null
+++ b/ethylene_cc-pvdz/fit_eq.gnu
@@ -0,0 +1,299 @@
+#!/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:
+set xrange[1.5:16.0]
+xmin=2.20
+xmax=2.90
+
+# VIEW 1:
+set yrange[-78.40:-77.7]
+###################################################################################
+###################################################################################
+
+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 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 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
+
+# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
+}
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 13 notitle, \
+     'pes_ooCISDT.dat'  w lp ls 13 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
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/ethylene_cc-pvdz/fit_eq.sh b/ethylene_cc-pvdz/fit_eq.sh
new file mode 100755
index 0000000..753c081
--- /dev/null
+++ b/ethylene_cc-pvdz/fit_eq.sh
@@ -0,0 +1,62 @@
+#!/bin/bash
+
+if [ -f "fit.log" ]; then
+  rm "fit.log"
+fi
+
+gnuplot fit_eq.gnu
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
+        sed 's/xe0 /FCI      /g' |
+        sed 's/xe1 /RHF      /g' |
+        sed 's/xe2 /hfCISD   /g' |
+        sed 's/xe3 /hfCISDT  /g' |
+        sed 's/xe4 /hfCISDTQ /g' |
+        sed 's/xe5 /hfCIo1   /g' |
+        sed 's/xe6 /hfCIo1.5 /g' |
+        sed 's/xe7 /hfCIo2   /g' |
+        sed 's/xe8 /hfCIo2.5 /g' |
+        sed 's/xe9 /hfCIo3   /g' |
+        sed 's/xe10/hfCIo3.5 /g' |
+        sed 's/xe11/hfCIo4   /g' |
+        sed 's/xe12/ooCISD   /g' |
+        sed 's/xe13/ooCISDT  /g' |
+        sed 's/xe14/ooCIo1   /g' |
+        sed 's/xe15/ooCIo1.5 /g' |
+        sed 's/xe16/ooCIo2   /g' |
+        sed 's/xe17/ooCIo2.5 /g' |
+        sed 's/xe18/ooCIo3   /g' > xe.dat
+
+
+grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' >  xe_FCI.dat
+grep 'FCI' xe.dat | sed 's/FCI/4.1 /g'  >> xe_FCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'      >  xe_CI.dat
+grep 'RHF'      xe.dat | sed 's/RHF/1 /g'      >> xe_CI.dat
+grep 'hfCISD '  xe.dat | sed 's/hfCISD/2 /g'   >> xe_CI.dat
+grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g'  >> xe_CI.dat
+grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
+
+grep 'RHF'     xe.dat | sed 's/RHF/0 /g'     >  xe_ooCI.dat
+grep 'RHF'     xe.dat | sed 's/RHF/1 /g'     >> xe_ooCI.dat
+grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g'  >> xe_ooCI.dat
+grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_CIo.dat
+grep 'hfCIo1 '  xe.dat | sed 's/hfCIo1/1 /g'     >> xe_CIo.dat
+grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
+grep 'hfCIo2 '  xe.dat | sed 's/hfCIo2/2 /g'     >> xe_CIo.dat
+grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
+grep 'hfCIo3 '  xe.dat | sed 's/hfCIo3/3 /g'     >> xe_CIo.dat
+grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
+grep 'hfCIo4 '  xe.dat | sed 's/hfCIo4/4 /g'     >> xe_CIo.dat
+
+grep 'RHF'      xe.dat | sed 's/RHF/0 /g'        >  xe_ooCIo.dat
+grep 'ooCIo1 '  xe.dat | sed 's/ooCIo1/1 /g'     >> xe_ooCIo.dat
+grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo2 '  xe.dat | sed 's/ooCIo2/2 /g'     >> xe_ooCIo.dat
+grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
+grep 'ooCIo3 '  xe.dat | sed 's/ooCIo3/3 /g'     >> xe_ooCIo.dat
+
+#epspdf fit_eq.eps
+#okular fit_eq.pdf
diff --git a/ethylene_cc-pvdz/fit_eq_1.gnu b/ethylene_cc-pvdz/fit_eq_1.gnu
new file mode 100644
index 0000000..dfc7935
--- /dev/null
+++ b/ethylene_cc-pvdz/fit_eq_1.gnu
@@ -0,0 +1,161 @@
+#!/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=2.30
+xmax=2.80
+
+set xrange[2.0:3.0]
+
+# VIEW 1:
+#set yrange[-2.3:-1.7]
+#set yrange[-2.3:-2.1]
+###################################################################################
+###################################################################################
+
+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 3 dt 1 lw 3 linecolor rgb "light-red"
+set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 3 linecolor rgb "orange"
+set style line 7 dt 2 lw 3 linecolor rgb "orange"
+set style line 9 dt 1 lw 1 linecolor rgb "purple"
+
+set xlabel "Distance ({\305})"
+set ylabel 'Energy (Hartree)'
+
+# function for fitting
+#
+f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
+D0=0.30; a0=1.0; xe0=2.55; C0=-78.0
+fit [xmin:xmax] [*:*] f0(x) 'pes_fci.dat' u 1:($2) via D0,a0,xe0,C0
+#
+f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
+D1=0.30; a1=1.0; xe1=2.55; C1=-78.0
+fit [xmin:xmax] [*:*] f1(x) 'pes_rhf.dat' u 1:($2) via D1,a1,xe1,C1
+#
+f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
+D2=0.30; a2=1.0; xe2=2.55; C2=-78.0
+fit [xmin:xmax] [*:*] f2(x) 'pes_CISD.dat' u 1:($2) via D2,a2,xe2,C2
+#
+f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
+D3=0.30; a3=1.0; xe3=2.55; C3=-78.0
+fit [xmin:xmax] [*:*] f3(x) 'pes_CISDT.dat' u 1:($2) via D3,a3,xe3,C3
+#
+f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
+D4=0.30; a4=1.0; xe4=2.55; C4=-78.0
+fit [xmin:xmax] [*:*] f4(x) 'pes_CISDTQ.dat' u 1:($2) via D4,a4,xe4,C4
+#
+f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
+D5=0.30; a5=1.0; xe5=2.55; C5=-78.0
+fit [xmin:xmax] [*:*] f5(x) 'pes_CIo1.dat' u 1:($2) via D5,a5,xe5,C5
+#
+f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
+D6=0.30; a6=1.0; xe6=2.55; C6=-78.0
+fit [xmin:xmax] [*:*] f6(x) 'pes_CIo1.5.dat' u 1:($2) via D6,a6,xe6,C6
+#
+f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
+D7=0.30; a7=1.0; xe7=2.55; C7=-78.0
+fit [xmin:xmax] [*:*] f7(x) 'pes_CIo2.dat' u 1:($2) via D7,a7,xe7,C7
+#
+f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
+D8=0.30; a8=1.0; xe8=2.55; C8=-78.0
+fit [xmin:xmax] [*:*] f8(x) 'pes_CIo2.5.dat' u 1:($2) via D8,a8,xe8,C8
+#
+f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
+D9=0.30; a9=1.0; xe9=2.55; C9=-78.0
+fit [xmin:xmax] [*:*] f9(x) 'pes_CIo3.dat' u 1:($2) via D9,a9,xe9,C9
+#
+f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
+D10=0.30; a10=1.0; xe10=2.55; C10=-78.0
+fit [xmin:xmax] [*:*] f10(x) 'pes_CIo3.5.dat' u 1:($2) via D10,a10,xe10,C10
+#
+f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
+D11=0.30; a11=1.0; xe11=2.55; C11=-78.0
+fit [xmin:xmax] [*:*] f11(x) 'pes_CIo4.dat' u 1:($2) via D11,a11,xe11,C11
+#
+f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
+D12=0.30; a12=1.0; xe12=2.55; C12=-78.0
+fit [xmin:xmax] [*:*] f12(x) 'pes_ooCISD.dat' u 1:($2) via D12,a12,xe12,C12
+#
+#f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
+#D13=0.30; a13=1.0; xe13=2.55; C13=-78.0
+#fit [xmin:xmax] [*:*] f13(x) 'pes_ooCISDT.dat' u 1:($2) via D13,a13,xe13,C13
+#
+f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
+D14=0.30; a14=1.0; xe14=2.55; C14=-78.0
+fit [xmin:xmax] [*:*] f14(x) 'pes_ooCIo1.dat' u 1:($2) via D14,a14,xe14,C14
+#
+f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
+D15=0.30; a15=1.0; xe15=2.55; C15=-78.0
+fit [xmin:xmax] [*:*] f15(x) 'pes_ooCIo1.5.dat' u 1:($2) via D15,a15,xe15,C15
+#
+#f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
+#D16=0.30; a16=1.0; xe16=2.55; C16=-78.0
+#fit [xmin:xmax] [*:*] f16(x) 'pes_ooCIo2.dat' u 1:($2) via D16,a16,xe16,C16
+#
+#f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
+#D17=0.30; a17=1.0; xe17=2.55; C17=-78.0
+#fit [xmin:xmax] [*:*] f17(x) 'pes_ooCIo2.5.dat' u 1:($2) via D17,a17,xe17,C17
+#
+#f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
+#D18=0.30; a18=1.0; xe18=2.55; C18=-78.0
+#fit [xmin:xmax] [*:*] f18(x) 'pes_ooCIo3.dat' u 1:($2) via D18,a18,xe18,C18
+
+###################################################################################
+###################################################################################
+# 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_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_ooCISD.dat'   w lp ls 3 notitle, \
+     'pes_ooCIo1.dat'   w lp ls 4 notitle, \
+     'pes_ooCIo1.5.dat' w lp ls 5 notitle, \
+     'pes_ooCIo2.dat'   w lp ls 4 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] f14(x)  w l ls 9 notitle, \
+     [xmin:xmax] f15(x)  w l ls 9 notitle#, \
+#    [xmin:xmax] f13(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#, \
+
+###################################################################################
+###################################################################################
+
+pause -1
diff --git a/ethylene_cc-pvdz/plot.gnu b/ethylene_cc-pvdz/plot.gnu
new file mode 100644
index 0000000..cae49d1
--- /dev/null
+++ b/ethylene_cc-pvdz/plot.gnu
@@ -0,0 +1,54 @@
+#!/bin/gnuplot
+
+#r=2.52053 angs
+
+efci=-78.35584460
+
+#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 \
+    font 'Helvetica,18' linewidth 2
+set output 'plot.eps'
+
+xmin=-0.1
+xmax=3.5
+ymin=0.0
+ymax=1.0
+
+set grid
+
+#set format y "%.0e*10^{%T}"
+set format y "10^{%T}"
+
+#set xrange[-0.1:3.1]
+set xrange[-0.1:4.1]
+#set yrange[0.0:0.2]
+
+set logscale y
+set yrange[1e-3:1]
+#set yrange[1e-4:1.0]
+
+#set xrange[1.9:3.1]
+#set yrange[0.0:0.006]
+
+set style line 1 dt 1 lw 1 linecolor rgb "gray60"    pt 13 ps 1.75
+set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps  1.75
+set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps  1.75
+
+set style line 11 dt 1 lw 1.5 linecolor rgb "gray60" 
+set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps  1.75
+set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps  1.75
+
+set xlabel 'Computational scaling'
+set ylabel 'Energy error (Hartree)'
+
+plot 'r2.52053_ciexc.dat'   u 1:($2-efci)  w lp ls 3  notitle, \
+     'r2.52053_oociexc.dat' u 1:($2-efci)  w l  ls 11 notitle, \
+     'r2.52053_oociexc.dat' u 1:($2-efci)  w lp ls 13 notitle, \
+     'r2.52053_cio.dat'     u 1:($2-efci)  w lp ls 4  notitle, \
+     'r2.52053_oocio.dat'   u 1:($2-efci)  w l  ls 11 notitle, \
+     'r2.52053_oocio.dat'   u 1:($2-efci)  w lp ls 14 notitle
+
+#pause -1
diff --git a/ethylene_cc-pvdz/plot.sh b/ethylene_cc-pvdz/plot.sh
new file mode 100755
index 0000000..f9f68b6
--- /dev/null
+++ b/ethylene_cc-pvdz/plot.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot.gnu
+epspdf plot.eps
+okular plot.pdf
diff --git a/ethylene_cc-pvdz/plot_eq.sh b/ethylene_cc-pvdz/plot_eq.sh
new file mode 100755
index 0000000..6d67960
--- /dev/null
+++ b/ethylene_cc-pvdz/plot_eq.sh
@@ -0,0 +1,23 @@
+#!/bin/bash
+
+grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | 
+	sed 's/xe0 /FCI   /g' |
+	sed 's/xe1 /RHF   /g' |
+	sed 's/xe2 /SD    /g' |
+	sed 's/xe3 /SDT   /g' |
+	sed 's/xe4 /SDTQ  /g' |
+	sed 's/xe5 /o1    /g' |
+	sed 's/xe6 /o1.5  /g' |
+	sed 's/xe7 /o2    /g' |
+	sed 's/xe8 /o2.5  /g' |
+	sed 's/xe9 /o3    /g' |
+	sed 's/xe10/o3.5  /g' |
+	sed 's/xe11/o4    /g' |
+	sed 's/xe12/ooSD  /g' |
+	sed 's/xe13/ooSDT /g' |
+	sed 's/xe14/ooo1  /g' |
+	sed 's/xe15/ooo1.5/g' |
+	sed 's/xe16/ooo2  /g' |
+	sed 's/xe17/ooo2.5/g' |
+	sed 's/xe18/ooo3  /g' #|
+
diff --git a/ethylene_cc-pvdz/plot_error.sh b/ethylene_cc-pvdz/plot_error.sh
new file mode 100755
index 0000000..86447b8
--- /dev/null
+++ b/ethylene_cc-pvdz/plot_error.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_error.gnu
+epspdf plot_error.eps
+okular plot_error.pdf
diff --git a/ethylene_cc-pvdz/plot_error_1.gnu b/ethylene_cc-pvdz/plot_error_1.gnu
new file mode 100644
index 0000000..7036a18
--- /dev/null
+++ b/ethylene_cc-pvdz/plot_error_1.gnu
@@ -0,0 +1,69 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_error.png'
+
+set terminal postscript eps size 5.3,3.0 enhanced color \
+    font 'Helvetica,16' linewidth 2
+set output 'plot_error.eps'
+
+xmin=1.50
+xmax=16.0
+ymin=0.0
+ymax=1.0
+
+#set xrange[0.95:5.0]
+set xrange[1.50:16.0]
+# VIEW 1
+#set logscale y
+#set yrange[1.0e-3:1.0]
+# VIEW 2
+#set yrange[0.0:0.8]
+# VIEW 3
+set yrange[0.0:0.3]
+# VIEW 4
+#set yrange[0.0:0.02]
+
+set style line 1 dt 1 lw 2 linecolor rgb "gray"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+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 ylabel 'Energy error (Hartree)'
+
+plot '< paste pes_fci.dat pes_rhf.dat'   using 1:($4-$2) w l ls 1 notitle, \
+     '< paste pes_fci.dat pes_e2.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_e3.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_e4.dat' using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_CIo1.dat'   using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo3.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste pes_fci.dat pes_CIo4.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste pes_fci.dat pes_ooCIe2.dat' using 1:($4-$2) w l ls 13 notitle, \
+     '< paste pes_fci.dat pes_ooCIo1.dat'   using 1:($4-$2) w l ls 15 notitle, \
+     '< paste pes_fci.dat pes_fci.dat'   using 1:($4-$2) w l ls 2 notitle
+#    '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 13 notitle, \
+#    '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 15 notitle, \
+#    '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 14 notitle, \
+#    '< paste pes_fci.dat pes_pccd.dat'  using 1:($4-$2) w l ls 6 notitle, \
+#    '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+#    '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
+
+#pause -1
diff --git a/ethylene_cc-pvdz/plot_pes.sh b/ethylene_cc-pvdz/plot_pes.sh
new file mode 100755
index 0000000..2aa451d
--- /dev/null
+++ b/ethylene_cc-pvdz/plot_pes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes.gnu
+epspdf plot_pes.eps
+okular plot_pes.pdf
diff --git a/ethylene_cc-pvdz/plot_pes_1.gnu b/ethylene_cc-pvdz/plot_pes_1.gnu
new file mode 100644
index 0000000..70711fd
--- /dev/null
+++ b/ethylene_cc-pvdz/plot_pes_1.gnu
@@ -0,0 +1,98 @@
+#!/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 \
+    font 'Helvetica,16' linewidth 2
+set output 'plot_pes.eps'
+
+xmin=1.5
+xmax=16.0
+ymin=-78.36
+ymax=-77.8
+
+#set xrange[0.95:6.0]
+set xrange[1.5:16.0]
+# VIEW 1:
+set yrange[-78.36:-77.8]
+# VIEW 2:
+#set yrange[-199.11:-198.90]
+
+set style line 1 dt 1 lw 2 linecolor rgb "gray"
+set style line 2 dt 1 lw 2 linecolor rgb "black"
+set style line 3 dt 1 lw 2 linecolor rgb "light-red"
+set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
+set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
+set style line 6 dt 1 lw 2 linecolor rgb "orange"
+set style line 7 dt 2 lw 2 linecolor rgb "orange"
+
+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 ylabel 'Energy (Hartree)'
+
+# get the relation of x- and y-range
+dx = xmax-xmin
+dy = ymax-ymin
+s1 = dx/dy
+# get ratio of axes
+s2 = 3.0/5.3
+# helper function for getting the rotation angle of the labels in degree
+deg(x) = x/pi*180.0
+r(x) = deg(atan(s1*s2*x))
+# function for fitting
+f(x) = a*x+b
+
+fit [1.6:2.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
+#set label 1 'RHF' at 1.8,-198.60 rotate by r(a) center tc ls 1 #font 'Verdana,20'
+
+fit [5.0:7.0] [*:*] f(x) 'pes_e2.dat' u 1:($2) via a,b
+set label 2 'CISD' at 5.0,-198.91 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [5.0:7.0] [*:*] f(x) 'pes_e3.dat' u 1:($2) via a,b
+set label 3 'CISDT' at 5.0,-198.95  rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [5.0:7.0] [*:*] f(x) 'pes_e4.dat' u 1:($2) via a,b
+set label 4 'CISDTQ' at 5.0,-199.037  rotate by r(a) center tc ls 3 #font 'Verdana,20'
+
+fit [7.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
+set label 12 'CIo2' at 7.0,-198.923  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
+set label 13 'CIo3' at 7.0,-199.037 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
+set label 14 'CIo4' at 7.0,-199.062 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
+set label 20 'FCI' at 9.0,-199.062 rotate by r(a) center tc ls 2 #font 'Verdana,20'
+
+
+plot 'pes_rhf.dat'   w l ls 1 notitle, \
+     'pes_e2.dat' w l ls 3 notitle, \
+     'pes_e3.dat' w l ls 3 notitle, \
+     'pes_e4.dat' w l ls 3 notitle, \
+     'pes_CIo1.dat'   w l ls 5 notitle, \
+     'pes_CIo1.5.dat' w l ls 5 notitle, \
+     'pes_CIo2.dat'   w l ls 4 notitle, \
+     'pes_CIo2.5.dat' w l ls 5 notitle, \
+     'pes_CIo3.dat'   w l ls 4 notitle, \
+     'pes_CIo3.5.dat' w l ls 5 notitle, \
+     'pes_CIo4.dat'   w l ls 4 notitle, \
+     'pes_ooCIe2.dat' w l ls 13 notitle, \
+     'pes_ooCIo1.dat'   w l ls 15 notitle, \
+     'pes_fci.dat'   w l ls 2 notitle
+#    'pes_ooCISD.dat' w l ls 13 notitle, \
+#    'pes_ooCIo1.dat' w l ls 15 notitle, \
+#    'pes_ooCIo2.dat' w l ls 14 notitle, \
+#    'pes_ooCIo1.5.dat' w l ls 15 notitle, \
+#    'pes_pccd.dat'  w l ls 6 notitle, \
+#    'pes_ccsd.dat'  w l ls 6 notitle, \
+#    'pes_ccsdt.dat'  w l ls 6 notitle, \
+#    'pes_s0.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e2.dat' w l ls 1 notitle, \
+#    'pes_s2.e3.dat' w l ls 1 notitle, \
+#    'pes_s4.e3.dat' w l ls 1 notitle, \
+#    'pes_s0.e4.dat' w l ls 1 notitle, \
+#    'pes_s2.e4.dat' w l ls 1 notitle, \
+#    'pes_s4.e4.dat' w l ls 1 notitle, \
+
+#pause -1
diff --git a/ethylene_cc-pvdz/plot_stat.gnu b/ethylene_cc-pvdz/plot_stat.gnu
new file mode 100644
index 0000000..a92f261
--- /dev/null
+++ b/ethylene_cc-pvdz/plot_stat.gnu
@@ -0,0 +1,51 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'plot_stat.eps'
+
+set format y "10^{%T}"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+set yrange[1e-2:1]
+
+###################################################################################
+###################################################################################
+
+set xtics 1
+set mxtics 1
+set logscale y
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.13
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel 'Nonparallelity error (Hartree)'
+
+plot 'stat_CI.dat'   u 1:($2)  w lp ls 3  notitle, \
+     'stat_CIo.dat'  u 1:($2)  w lp ls 4  notitle
+
+unset ylabel
+unset label
+
+plot 'stat_ooCI.dat'   u 1:($2)  w lp ls 13  notitle, \
+     'stat_ooCIo.dat'  u 1:($2)  w lp ls 14  notitle
diff --git a/ethylene_cc-pvdz/plot_stat.sh b/ethylene_cc-pvdz/plot_stat.sh
new file mode 100755
index 0000000..54c9118
--- /dev/null
+++ b/ethylene_cc-pvdz/plot_stat.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+./compute_NPE.pl 1 16.0
+./compute_NPE.pl 2 16.0
+./compute_NPE.pl 3 16.0
+./compute_NPE.pl 4 16.0
+
+gnuplot plot_stat.gnu
+epspdf plot_stat.eps
+okular plot_stat.pdf
diff --git a/ethylene_cc-pvdz/xe.gnu b/ethylene_cc-pvdz/xe.gnu
new file mode 100644
index 0000000..d2ead0c
--- /dev/null
+++ b/ethylene_cc-pvdz/xe.gnu
@@ -0,0 +1,70 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+#set terminal postscript eps size 5.3,3.0 enhanced color \
+
+set terminal postscript eps size 5.3,5.3 enhanced color \
+    font 'Helvetica,24' linewidth 2
+set output 'xe.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+set xrange[-0.1:4.1]
+
+# VIEW 1:
+set yrange[2.49:2.57]
+set format y "%.2f"
+###################################################################################
+###################################################################################
+
+set xtics 1
+set ytics 0.01
+
+set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.15
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.08
+if (!exists("MP_yGAP"))   MP_yGAP = 0.08
+
+set multiplot layout 1,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 3 linecolor rgb "gray60"
+set style line 2 dt 1 lw 3 linecolor rgb "black"
+
+set style line 3  dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
+set style line 4  dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7  ps 2
+
+set xlabel 'Computational scaling'
+set ylabel "Equilibrium distance ({\305})"
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_CI.dat'      w lp ls 3  notitle, \
+     'xe_CIo.dat'     w lp ls 4  notitle#, \
+#    'xe_ooCI.dat'    w lp ls 13 notitle, \
+#    'xe_ooCIo.dat'   w lp ls 14 notitle
+
+unset ylabel
+unset label
+set format y ""
+
+plot 'xe_FCI.dat'     w l  ls 2  notitle, \
+     'xe_ooCI.dat'    w lp ls 13 notitle, \
+     'xe_ooCIo.dat'   w lp ls 14 notitle
+
+###################################################################################
+###################################################################################
+
+#pause -1
diff --git a/ethylene_cc-pvdz/xe.sh b/ethylene_cc-pvdz/xe.sh
new file mode 100755
index 0000000..2896546
--- /dev/null
+++ b/ethylene_cc-pvdz/xe.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot xe.gnu
+epspdf  xe.eps
+okular  xe.pdf