From 21d4fed58a9e170fc54c880132dc04a65b1f83d6 Mon Sep 17 00:00:00 2001
From: kossoski <fabris.kossoski@irsamc.ups-tlse.fr>
Date: Sun, 6 Mar 2022 00:47:19 +0100
Subject: [PATCH] update, still mising SI figs

---
 Be2_cc-pvtz/freq.gnu                          |   2 +-
 Be2_cc-pvtz/plot_closeness.gnu                |   4 +-
 Be2_cc-pvtz/plot_error.gnu                    |   4 +-
 Be2_cc-pvtz/plot_stat.gnu                     |   4 +-
 Be2_cc-pvtz/xe.gnu                            |   2 +-
 F2_cc-pvdz/fit_eq.gnu                         |  50 +--
 F2_cc-pvdz/freq.gnu                           |   4 +-
 .../{pes_ooCISDT.dat => pes_ooCISDT_1.dat}    |   0
 F2_cc-pvdz/pes_ooCIo2.5.dat                   |  15 -
 F2_cc-pvdz/pes_ooCIo2.5_1.dat                 |  17 +-
 F2_cc-pvdz/pes_ooCIo3.dat                     |  41 ---
 F2_cc-pvdz/pes_ooCIo3_1.dat                   |  12 +
 .../{pes_ooCIs2.dat => pes_ooCIs2_1.dat}      |   0
 F2_cc-pvdz/plot_closeness.sh                  |   5 -
 F2_cc-pvdz/plot_distance.gnu                  |  64 ++++
 F2_cc-pvdz/plot_distance.sh                   |   5 +
 F2_cc-pvdz/plot_error.gnu                     |   4 +-
 F2_cc-pvdz/plot_pes.gnu                       |  22 +-
 F2_cc-pvdz/plot_stat.gnu                      |   4 +-
 F2_cc-pvdz/xe.gnu                             |   4 +-
 H4_cc-pvdz/force.gnu                          |   4 +-
 H4_cc-pvdz/freq.gnu                           |   2 +-
 .../{pes_ooCIo2.5.dat => pes_ooCIo2.5_1.dat}  |   0
 H4_cc-pvdz/plot_closeness.sh                  |   5 -
 .../{plot_closeness.gnu => plot_distance.gnu} |   8 +-
 H4_cc-pvdz/plot_distance.sh                   |   5 +
 H4_cc-pvdz/plot_error.gnu                     |   8 +-
 H4_cc-pvdz/plot_pes.gnu                       |   8 +-
 H4_cc-pvdz/plot_stat.gnu                      |   4 +-
 H4_cc-pvdz/xe.gnu                             |   4 +-
 H8_cc-pvdz/force.gnu                          |   4 +-
 H8_cc-pvdz/pes_ooCISD.dat                     |  58 +--
 .../{pes_ooCIs0_1.dat => pes_ooCIs0.dat}      |  43 ++-
 H8_cc-pvdz/plot_closeness.sh                  |   5 -
 .../{plot_closeness.gnu => plot_distance.gnu} |   8 +-
 H8_cc-pvdz/plot_distance.sh                   |   5 +
 H8_cc-pvdz/plot_error.gnu                     |   4 +-
 H8_cc-pvdz/plot_pes.gnu                       |  18 +-
 H8_cc-pvdz/plot_stat.gnu                      |   4 +-
 H8_cc-pvdz/xe.gnu                             |   4 +-
 HF_aug-cc-pvtz/run_stat.sh                    |  17 +
 HF_cc-pvdz/cp_to_manuscript.sh                |  11 +-
 HF_cc-pvdz/freq.gnu                           |   4 +-
 HF_cc-pvdz/plot_closeness.sh                  |   5 -
 .../{plot_closeness.gnu => plot_distance.gnu} |   8 +-
 HF_cc-pvdz/plot_distance.sh                   |   5 +
 HF_cc-pvdz/plot_error.gnu                     |   6 +-
 HF_cc-pvdz/plot_pes.gnu                       |  30 +-
 HF_cc-pvdz/plot_stat.gnu                      |   4 +-
 HF_cc-pvdz/xe.gnu                             |   4 +-
 HF_cc-pvtz/pes_s4.dat                         |   3 +-
 Manuscript/freq.pdf                           | Bin 10994 -> 10994 bytes
 Manuscript/plot_stat.pdf                      | Bin 7233 -> 7233 bytes
 Manuscript/seniority.tex                      |   2 +-
 Manuscript/sup.tex                            | 341 +++++++++---------
 Manuscript/xe.pdf                             | Bin 10982 -> 10970 bytes
 N2_cc-pvdz/freq.gnu                           |   4 +-
 .../{pes_ooCIs2.dat => pes_ooCIs2_1.dat}      |   0
 N2_cc-pvdz/plot_closeness.sh                  |   5 -
 .../{plot_closeness.gnu => plot_distance.gnu} |   8 +-
 N2_cc-pvdz/plot_distance.sh                   |   5 +
 N2_cc-pvdz/plot_error.gnu                     |   4 +-
 N2_cc-pvdz/plot_pes.gnu                       |  24 +-
 N2_cc-pvdz/plot_stat.gnu                      |   4 +-
 N2_cc-pvdz/xe.gnu                             |   4 +-
 ethylene_cc-pvdz/freq.gnu                     |   4 +-
 ethylene_cc-pvdz/pes_ooCIo2.dat               |   8 +-
 ethylene_cc-pvdz/plot_closeness.sh            |   5 -
 .../{plot_closeness.gnu => plot_distance.gnu} |   8 +-
 ethylene_cc-pvdz/plot_distance.sh             |   5 +
 ethylene_cc-pvdz/plot_error.gnu               |   4 +-
 ethylene_cc-pvdz/plot_pes.gnu                 |  20 +-
 ethylene_cc-pvdz/plot_stat.gnu                |   4 +-
 ethylene_cc-pvdz/xe.gnu                       |   4 +-
 plot_all/cp_to_manuscript.sh                  |  15 +
 plot_all/freq_HF.gnu                          | 187 ++++++++++
 plot_all/freq_HF.sh                           |   5 +
 plot_all/plot_distance_opt.gnu                | 120 ++++++
 plot_all/plot_distance_opt.sh                 |   5 +
 plot_all/plot_pes_HF.gnu                      | 128 +++++++
 plot_all/plot_pes_HF.sh                       |   5 +
 plot_all/plot_pes_frac.gnu                    |  74 ++++
 plot_all/xe.gnu                               |   4 +-
 plot_all/xe_opt.gnu                           |   4 +-
 84 files changed, 1100 insertions(+), 471 deletions(-)
 rename F2_cc-pvdz/{pes_ooCISDT.dat => pes_ooCISDT_1.dat} (100%)
 delete mode 100644 F2_cc-pvdz/pes_ooCIo2.5.dat
 delete mode 100644 F2_cc-pvdz/pes_ooCIo3.dat
 create mode 100644 F2_cc-pvdz/pes_ooCIo3_1.dat
 rename F2_cc-pvdz/{pes_ooCIs2.dat => pes_ooCIs2_1.dat} (100%)
 delete mode 100755 F2_cc-pvdz/plot_closeness.sh
 create mode 100644 F2_cc-pvdz/plot_distance.gnu
 create mode 100755 F2_cc-pvdz/plot_distance.sh
 rename H4_cc-pvdz/{pes_ooCIo2.5.dat => pes_ooCIo2.5_1.dat} (100%)
 delete mode 100755 H4_cc-pvdz/plot_closeness.sh
 rename H4_cc-pvdz/{plot_closeness.gnu => plot_distance.gnu} (93%)
 create mode 100755 H4_cc-pvdz/plot_distance.sh
 rename H8_cc-pvdz/{pes_ooCIs0_1.dat => pes_ooCIs0.dat} (57%)
 delete mode 100755 H8_cc-pvdz/plot_closeness.sh
 rename H8_cc-pvdz/{plot_closeness.gnu => plot_distance.gnu} (93%)
 create mode 100755 H8_cc-pvdz/plot_distance.sh
 create mode 100755 HF_aug-cc-pvtz/run_stat.sh
 delete mode 100755 HF_cc-pvdz/plot_closeness.sh
 rename HF_cc-pvdz/{plot_closeness.gnu => plot_distance.gnu} (93%)
 create mode 100755 HF_cc-pvdz/plot_distance.sh
 rename N2_cc-pvdz/{pes_ooCIs2.dat => pes_ooCIs2_1.dat} (100%)
 delete mode 100755 N2_cc-pvdz/plot_closeness.sh
 rename N2_cc-pvdz/{plot_closeness.gnu => plot_distance.gnu} (93%)
 create mode 100755 N2_cc-pvdz/plot_distance.sh
 delete mode 100755 ethylene_cc-pvdz/plot_closeness.sh
 rename ethylene_cc-pvdz/{plot_closeness.gnu => plot_distance.gnu} (93%)
 create mode 100755 ethylene_cc-pvdz/plot_distance.sh
 create mode 100755 plot_all/cp_to_manuscript.sh
 create mode 100644 plot_all/freq_HF.gnu
 create mode 100755 plot_all/freq_HF.sh
 create mode 100644 plot_all/plot_distance_opt.gnu
 create mode 100755 plot_all/plot_distance_opt.sh
 create mode 100644 plot_all/plot_pes_HF.gnu
 create mode 100755 plot_all/plot_pes_HF.sh
 create mode 100644 plot_all/plot_pes_frac.gnu

diff --git a/Be2_cc-pvtz/freq.gnu b/Be2_cc-pvtz/freq.gnu
index 69a5e51..75011ec 100644
--- a/Be2_cc-pvtz/freq.gnu
+++ b/Be2_cc-pvtz/freq.gnu
@@ -33,7 +33,7 @@ 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 = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+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 = 0.08
diff --git a/Be2_cc-pvtz/plot_closeness.gnu b/Be2_cc-pvtz/plot_closeness.gnu
index 8f40200..e2cddf3 100644
--- a/Be2_cc-pvtz/plot_closeness.gnu
+++ b/Be2_cc-pvtz/plot_closeness.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/Be2_cc-pvtz/plot_error.gnu b/Be2_cc-pvtz/plot_error.gnu
index 66ff016..121f64e 100644
--- a/Be2_cc-pvtz/plot_error.gnu
+++ b/Be2_cc-pvtz/plot_error.gnu
@@ -34,9 +34,9 @@ set format y "%.2f"
 
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
-if (!exists("MP_TOP"))    MP_TOP = 0.98
+if (!exists("MP_TOP"))    MP_TOP = 0.97
 if (!exists("MP_xGAP"))   MP_xGAP = 0.06
 if (!exists("MP_yGAP"))   MP_yGAP = 0.08
 
diff --git a/Be2_cc-pvtz/plot_stat.gnu b/Be2_cc-pvtz/plot_stat.gnu
index f2ff06d..eb31c6a 100644
--- a/Be2_cc-pvtz/plot_stat.gnu
+++ b/Be2_cc-pvtz/plot_stat.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/Be2_cc-pvtz/xe.gnu b/Be2_cc-pvtz/xe.gnu
index a3c9c32..3bf27da 100644
--- a/Be2_cc-pvtz/xe.gnu
+++ b/Be2_cc-pvtz/xe.gnu
@@ -28,7 +28,7 @@ set ytics 0.10
 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_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 = 0.08
diff --git a/F2_cc-pvdz/fit_eq.gnu b/F2_cc-pvdz/fit_eq.gnu
index d15e6ec..165a499 100644
--- a/F2_cc-pvdz/fit_eq.gnu
+++ b/F2_cc-pvdz/fit_eq.gnu
@@ -39,31 +39,31 @@ set ylabel 'Energy (Hartree)'
 
 # check if file exists
 file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'")) 
-D0=0.0;a0=1.0;xe0=1.0;C0=0.0
-D1=0.0;a1=1.0;xe1=1.0;C1=0.0
-D2=0.0;a2=1.0;xe2=1.0;C2=0.0
-D3=0.0;a3=1.0;xe3=1.0;C3=0.0
-D4=0.0;a4=1.0;xe4=1.0;C4=0.0
-D5=0.0;a5=1.0;xe5=1.0;C5=0.0
-D6=0.0;a6=1.0;xe6=1.0;C6=0.0
-D7=0.0;a7=1.0;xe7=1.0;C7=0.0
-D8=0.0;a8=1.0;xe8=1.0;C8=0.0
-D9=0.0;a9=1.0;xe9=1.0;C9=0.0
-D10=0.0;a10=1.0;xe10=1.0;C10=0.0
-D11=0.0;a11=1.0;xe11=1.0;C11=0.0
-D12=0.0;a12=1.0;xe12=1.0;C12=0.0
-D13=0.0;a13=1.0;xe13=1.0;C13=0.0
-D14=0.0;a14=1.0;xe14=1.0;C14=0.0
-D15=0.0;a15=1.0;xe15=1.0;C15=0.0
-D16=0.0;a16=1.0;xe16=1.0;C16=0.0
-D17=0.0;a17=1.0;xe17=1.0;C17=0.0
-D18=0.0;a18=1.0;xe18=1.0;C18=0.0
-D19=0.0;a19=1.0;xe19=1.0;C19=0.0
-D20=0.0;a20=1.0;xe20=1.0;C20=0.0
-D21=0.0;a21=1.0;xe21=1.0;C21=0.0
-D22=0.0;a22=1.0;xe22=1.0;C22=0.0
-D23=0.0;a23=1.0;xe23=1.0;C23=0.0
-D24=0.0;a24=1.0;xe24=1.0;C24=0.0
+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
+D19=0.0;a19=2.0;xe19=1.0;C19=0.0
+D20=0.0;a20=2.0;xe20=1.0;C20=0.0
+D21=0.0;a21=2.0;xe21=1.0;C21=0.0
+D22=0.0;a22=2.0;xe22=1.0;C22=0.0
+D23=0.0;a23=2.0;xe23=1.0;C23=0.0
+D24=0.0;a24=2.0;xe24=1.0;C24=0.0
 
 # function for fitting
  
diff --git a/F2_cc-pvdz/freq.gnu b/F2_cc-pvdz/freq.gnu
index aca1932..fcfd28c 100644
--- a/F2_cc-pvdz/freq.gnu
+++ b/F2_cc-pvdz/freq.gnu
@@ -30,8 +30,8 @@ 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 = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/F2_cc-pvdz/pes_ooCISDT.dat b/F2_cc-pvdz/pes_ooCISDT_1.dat
similarity index 100%
rename from F2_cc-pvdz/pes_ooCISDT.dat
rename to F2_cc-pvdz/pes_ooCISDT_1.dat
diff --git a/F2_cc-pvdz/pes_ooCIo2.5.dat b/F2_cc-pvdz/pes_ooCIo2.5.dat
deleted file mode 100644
index 9047785..0000000
--- a/F2_cc-pvdz/pes_ooCIo2.5.dat
+++ /dev/null
@@ -1,15 +0,0 @@
-0.95        -198.66684067
-1.0         -198.79407622
-1.05        -198.88565311
-1.1         -198.95111686
-1.15        -198.99828236
-1.2         -199.02945917
-1.25        -199.05237831
-1.3         -199.06640451
-1.35        -199.07462221
-1.4         -199.07867766
-1.45        -199.07909803
-1.5         -199.07865537
-1.55        -199.07552940
-1.6         -199.07250144
-1.65        -199.06811699
diff --git a/F2_cc-pvdz/pes_ooCIo2.5_1.dat b/F2_cc-pvdz/pes_ooCIo2.5_1.dat
index 5123061..9047785 100644
--- a/F2_cc-pvdz/pes_ooCIo2.5_1.dat
+++ b/F2_cc-pvdz/pes_ooCIo2.5_1.dat
@@ -1,10 +1,15 @@
 0.95        -198.66684067
-1.0         -198.79251213
-1.05        -198.87723091
-1.1         -198.94284955
-1.15        -198.99751854
+1.0         -198.79407622
+1.05        -198.88565311
+1.1         -198.95111686
+1.15        -198.99828236
 1.2         -199.02945917
-1.25        -199.05233009
+1.25        -199.05237831
 1.3         -199.06640451
 1.35        -199.07462221
-1.4         -199.07877608
+1.4         -199.07867766
+1.45        -199.07909803
+1.5         -199.07865537
+1.55        -199.07552940
+1.6         -199.07250144
+1.65        -199.06811699
diff --git a/F2_cc-pvdz/pes_ooCIo3.dat b/F2_cc-pvdz/pes_ooCIo3.dat
deleted file mode 100644
index fe46eb0..0000000
--- a/F2_cc-pvdz/pes_ooCIo3.dat
+++ /dev/null
@@ -1,41 +0,0 @@
-0.95        -198.67411666
-1.0         -198.80170777
-1.05        -198.89376243
-1.1         -198.95964863
-1.2         -199.03996503
-1.25        -199.06254688
-1.35        -199.08579214
-1.45        -199.09193926
-1.5         -199.09148173
-1.55        -199.08942559
-1.6         -199.08664945
-1.65        -199.08322950
-1.7         -199.08322904
-1.9         -199.08322923
-2.1         -199.08322921
-2.2         -199.08322907
-2.3         -199.08312212
-2.4         -199.08322936
-2.5         -199.08322911
-2.6         -199.08322922
-2.7         -199.08322922
-2.8         -199.08327457
-2.9         -199.08322924
-3.0         -199.08304423
-3.1         -199.08322934
-3.2         -199.08322917
-3.3         -199.08322937
-3.4         -199.08322930
-3.5         -199.08322893
-4.0         -199.08322933
-4.5         -199.08322911
-5.0         -199.08328695
-5.5         -199.08322914
-6.0         -199.08322896
-6.5         -199.08322960
-7.0         -199.08322915
-7.5         -199.07992038
-8.0         -199.08322905
-8.5         -199.08323125
-9.0         -199.08322905
-9.5         -199.08322932
diff --git a/F2_cc-pvdz/pes_ooCIo3_1.dat b/F2_cc-pvdz/pes_ooCIo3_1.dat
new file mode 100644
index 0000000..dd6fbe5
--- /dev/null
+++ b/F2_cc-pvdz/pes_ooCIo3_1.dat
@@ -0,0 +1,12 @@
+0.95        -198.67411666
+1.0         -198.80170777
+1.05        -198.89376243
+1.1         -198.95964863
+1.2         -199.03996503
+1.25        -199.06254688
+1.35        -199.08579214
+1.45        -199.09193926
+1.5         -199.09148173
+1.55        -199.08942559
+1.6         -199.08664945
+1.65        -199.08322950
diff --git a/F2_cc-pvdz/pes_ooCIs2.dat b/F2_cc-pvdz/pes_ooCIs2_1.dat
similarity index 100%
rename from F2_cc-pvdz/pes_ooCIs2.dat
rename to F2_cc-pvdz/pes_ooCIs2_1.dat
diff --git a/F2_cc-pvdz/plot_closeness.sh b/F2_cc-pvdz/plot_closeness.sh
deleted file mode 100755
index e4c463e..0000000
--- a/F2_cc-pvdz/plot_closeness.sh
+++ /dev/null
@@ -1,5 +0,0 @@
-#!/bin/bash
-
-gnuplot plot_closeness.gnu
-epspdf plot_closeness.eps
-okular plot_closeness.pdf
diff --git a/F2_cc-pvdz/plot_distance.gnu b/F2_cc-pvdz/plot_distance.gnu
new file mode 100644
index 0000000..0b22d93
--- /dev/null
+++ b/F2_cc-pvdz/plot_distance.gnu
@@ -0,0 +1,64 @@
+#!/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_distance.eps'
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+#set yrange[1e-3:1]
+#set logscale y
+#set format y "10^{%T}"
+set yrange[0:1.1]
+set ytics 0.2
+
+set xrange[1:1e10]
+set logscale x
+set format x "10^{%T}"
+set xtics 10**3
+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 = 0.17
+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 = 0.08
+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 8  dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2
+set style line 13 dt 1 lw 2 linecolor rgb "light-red"   pt 7  ps 2
+set style line 14 dt 1 lw 2 linecolor rgb "sea-green"   pt 7  ps 2
+set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7  ps 2
+
+
+set xlabel 'Number of determinants'
+set ylabel 'Distance error (Hartree)'
+
+plot 'stat_CI.dat'   u ($3):($5)  w lp ls 3  notitle, \
+     'stat_CIs.dat'  u ($3):($5)  w lp ls 8  notitle, \
+     'stat_CIo.dat'  u ($3):($5)  w lp ls 4  notitle
+#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 ($3):($5)  w lp ls 13  notitle, \
+     'stat_ooCIs.dat'  u ($3):($5)  w lp ls 18  notitle, \
+     'stat_ooCIo.dat'  u ($3):($5)  w lp ls 14  notitle
+#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_distance.sh b/F2_cc-pvdz/plot_distance.sh
new file mode 100755
index 0000000..347209d
--- /dev/null
+++ b/F2_cc-pvdz/plot_distance.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_distance.gnu
+epspdf plot_distance.eps
+okular plot_distance.pdf
diff --git a/F2_cc-pvdz/plot_error.gnu b/F2_cc-pvdz/plot_error.gnu
index 3a94815..1b3b6e1 100644
--- a/F2_cc-pvdz/plot_error.gnu
+++ b/F2_cc-pvdz/plot_error.gnu
@@ -35,9 +35,9 @@ set yrange[0.0:0.35]
 set format y "%.2f"
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
-if (!exists("MP_TOP"))    MP_TOP = 0.98
+if (!exists("MP_TOP"))    MP_TOP = 0.97
 if (!exists("MP_xGAP"))   MP_xGAP = 0.06
 if (!exists("MP_yGAP"))   MP_yGAP = 0.08
 
diff --git a/F2_cc-pvdz/plot_pes.gnu b/F2_cc-pvdz/plot_pes.gnu
index dfe4387..71a798a 100644
--- a/F2_cc-pvdz/plot_pes.gnu
+++ b/F2_cc-pvdz/plot_pes.gnu
@@ -43,7 +43,7 @@ f(x) = a*x+b
 
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.19
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+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
@@ -75,11 +75,11 @@ set label 2 'CISD' at 4.3,-198.906 rotate by r(a) center tc ls 3 #font 'Verdana,
 fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
 set label 3 'CISDT' at 4.3,-198.946  rotate by r(a) center tc ls 3 #font 'Verdana,20'
 fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
-set label 11 'CIo1' at 6.3,-198.738  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 11 'hCI1' at 6.3,-198.738  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
-set label 12 'CIo2' at 6.3,-198.938  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 12 'hCI2' at 6.3,-198.938  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [6.0:8.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
-set label 13 'CIo3' at 6.3,-199.033 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 13 'hCI3' at 6.3,-199.033 rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [6.0:8.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
 set label 20 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana,20'
 
@@ -105,12 +105,14 @@ a=0; b=0
 
 fit [1.6:2.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
 set label 21 'RHF' at 1.9,-198.675 rotate by r(a) center tc ls 1 #font 'Verdana,20'
-fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
-set label 22 'ooCISD' at 4.5,-198.908 rotate by r(a) center tc ls 3 #font 'Verdana,20'
-fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
-set label 31 'ooCIo1' at 6.3,-198.784  rotate by r(a) center tc ls 4 #font 'Verdana,20'
-fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
-set label 32 'ooCIo2' at 6.3,-198.957  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [3.5:4.5] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
+set label 20 'oo-CIS' at 4.5,-198.736 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [3.5:4.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
+set label 22 'oo-CISD' at 4.5,-198.908 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [6.0:8.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
+set label 31 'oo-hCI1' at 6.3,-198.784  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [6.0:8.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
+set label 32 'oo-hCI2' at 6.3,-198.957  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [6.0:8.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
 set label 30 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana,20'
 
diff --git a/F2_cc-pvdz/plot_stat.gnu b/F2_cc-pvdz/plot_stat.gnu
index c40d422..fc30325 100644
--- a/F2_cc-pvdz/plot_stat.gnu
+++ b/F2_cc-pvdz/plot_stat.gnu
@@ -28,8 +28,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/F2_cc-pvdz/xe.gnu b/F2_cc-pvdz/xe.gnu
index 73a280d..a024673 100644
--- a/F2_cc-pvdz/xe.gnu
+++ b/F2_cc-pvdz/xe.gnu
@@ -31,8 +31,8 @@ set format y "%.2f"
 
 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/H4_cc-pvdz/force.gnu b/H4_cc-pvdz/force.gnu
index f74b0da..c571192 100644
--- a/H4_cc-pvdz/force.gnu
+++ b/H4_cc-pvdz/force.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/H4_cc-pvdz/freq.gnu b/H4_cc-pvdz/freq.gnu
index f916812..eac34db 100644
--- a/H4_cc-pvdz/freq.gnu
+++ b/H4_cc-pvdz/freq.gnu
@@ -25,7 +25,7 @@ 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_LEFT"))   MP_LEFT = 0.17
 if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
 if (!exists("MP_TOP"))    MP_TOP = 0.97
diff --git a/H4_cc-pvdz/pes_ooCIo2.5.dat b/H4_cc-pvdz/pes_ooCIo2.5_1.dat
similarity index 100%
rename from H4_cc-pvdz/pes_ooCIo2.5.dat
rename to H4_cc-pvdz/pes_ooCIo2.5_1.dat
diff --git a/H4_cc-pvdz/plot_closeness.sh b/H4_cc-pvdz/plot_closeness.sh
deleted file mode 100755
index e4c463e..0000000
--- a/H4_cc-pvdz/plot_closeness.sh
+++ /dev/null
@@ -1,5 +0,0 @@
-#!/bin/bash
-
-gnuplot plot_closeness.gnu
-epspdf plot_closeness.eps
-okular plot_closeness.pdf
diff --git a/H4_cc-pvdz/plot_closeness.gnu b/H4_cc-pvdz/plot_distance.gnu
similarity index 93%
rename from H4_cc-pvdz/plot_closeness.gnu
rename to H4_cc-pvdz/plot_distance.gnu
index 5bd6930..c9e47fb 100644
--- a/H4_cc-pvdz/plot_closeness.gnu
+++ b/H4_cc-pvdz/plot_distance.gnu
@@ -4,7 +4,7 @@
 #set output 'plot_pes.png'
 set terminal postscript eps size 5.3,5.3 enhanced color \
     font 'Helvetica,24' linewidth 2
-set output 'plot_closeness.eps'
+set output 'plot_distance.eps'
 
 ###################################################################################
 ###################################################################################
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
@@ -46,7 +46,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7  ps 2
 
 
 set xlabel 'Number of determinants'
-set ylabel 'Closeness error (Hartree)'
+set ylabel 'Distance error (Hartree)'
 
 plot 'stat_CI.dat'   u ($3):($5)  w lp ls 3  notitle, \
      'stat_CIs.dat'  u ($3):($5)  w lp ls 8  notitle, \
diff --git a/H4_cc-pvdz/plot_distance.sh b/H4_cc-pvdz/plot_distance.sh
new file mode 100755
index 0000000..347209d
--- /dev/null
+++ b/H4_cc-pvdz/plot_distance.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_distance.gnu
+epspdf plot_distance.eps
+okular plot_distance.pdf
diff --git a/H4_cc-pvdz/plot_error.gnu b/H4_cc-pvdz/plot_error.gnu
index 90f2396..3ec2d02 100644
--- a/H4_cc-pvdz/plot_error.gnu
+++ b/H4_cc-pvdz/plot_error.gnu
@@ -17,11 +17,11 @@ xmax=10.0
 #set xrange[0.95:5.0]
 set xrange[1.0:10.0]
 
-ymin=1.0e-5
+ymin=1.0e-4
 ymax=1.0
 # VIEW 1
 set logscale y
-set yrange[1.0e-6:1.0]
+set yrange[1.0e-4:1.0]
 set format y "10^{%T}"
 
 # VIEW 2
@@ -33,9 +33,9 @@ set format y "10^{%T}"
 
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
-if (!exists("MP_TOP"))    MP_TOP = 0.98
+if (!exists("MP_TOP"))    MP_TOP = 0.97
 if (!exists("MP_xGAP"))   MP_xGAP = 0.06
 if (!exists("MP_yGAP"))   MP_yGAP = 0.08
 
diff --git a/H4_cc-pvdz/plot_pes.gnu b/H4_cc-pvdz/plot_pes.gnu
index bf5bbaf..82d9512 100644
--- a/H4_cc-pvdz/plot_pes.gnu
+++ b/H4_cc-pvdz/plot_pes.gnu
@@ -32,7 +32,7 @@ ymax=-1.7
 set format y "%.1f"
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.19
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+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
@@ -77,11 +77,11 @@ set label 2 'CISD' at 5.2,-1.960 rotate by r(a) center tc ls 3 #font 'Verdana,20
 fit [5.2:5.8] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
 set label 3 'CISDT' at 5.5,-1.982  rotate by r(a) center tc ls 3 #font 'Verdana,20'
 fit [7.5:8.5] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
-set label 11 'CIo1' at 8.5,-1.738  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 11 'hCI1' at 8.5,-1.738  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [7.5:8.5] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
-set label 12 'CIo2' at 8.5,-1.983  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 12 'hCI2' at 8.5,-1.983  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [6.0:6.5] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
-set label 13 'CIo3' at 6.5,-2.01 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 13 'hCI3' at 6.5,-2.01 rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [7.5:8.5] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
 set label 20 'FCI' at 8.5,-2.01 rotate by r(a) center tc ls 2 #font 'Verdana,20'
 
diff --git a/H4_cc-pvdz/plot_stat.gnu b/H4_cc-pvdz/plot_stat.gnu
index e9b8ae8..278328b 100644
--- a/H4_cc-pvdz/plot_stat.gnu
+++ b/H4_cc-pvdz/plot_stat.gnu
@@ -29,8 +29,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/H4_cc-pvdz/xe.gnu b/H4_cc-pvdz/xe.gnu
index dbc2501..d6d0001 100644
--- a/H4_cc-pvdz/xe.gnu
+++ b/H4_cc-pvdz/xe.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/H8_cc-pvdz/force.gnu b/H8_cc-pvdz/force.gnu
index db4c400..e77afe0 100644
--- a/H8_cc-pvdz/force.gnu
+++ b/H8_cc-pvdz/force.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/H8_cc-pvdz/pes_ooCISD.dat b/H8_cc-pvdz/pes_ooCISD.dat
index 1bfdbb0..11183e3 100644
--- a/H8_cc-pvdz/pes_ooCISD.dat
+++ b/H8_cc-pvdz/pes_ooCISD.dat
@@ -36,26 +36,38 @@
 3.9           -3.93054788
 4.0           -3.91018839
 4.1           -3.89077335
-4.2           -4.03770980
-4.3           -4.03151324
-4.4           -4.02614434
-4.5           -4.02150592
-4.6           -4.01751165
-4.7           -4.01407595
-4.8           -4.01113518
-4.9           -4.00860920
-5.0           -4.00645858
-5.1           -4.00462218
-5.2           -4.00305635
-5.3           -4.00172252
-5.4           -4.00058863
-5.5           -3.99962778
-5.6           -3.99881039
-5.7           -3.99811604
-5.8           -3.99752949
-5.9           -3.99703282
-6.0           -3.99661258
-6.1           -3.99625401
-6.2           -3.99595477
-6.3           -3.99570038
-6.4           -3.99552482
+4.2           -3.87226171
+4.3           -3.85461230
+4.4           -3.83778609
+4.5           -3.82174560
+4.6           -3.80645426
+4.7           -3.79187796
+4.8           -3.77798402
+4.9           -3.76474094
+5.0           -3.75211901
+5.1           -3.74008938
+5.2           -3.72862487
+5.3           -3.71769874
+5.4           -3.70728597
+5.5           -3.69736246
+5.6           -3.68790494
+5.7           -3.67889154
+5.8           -3.67030116
+5.9           -3.66211379
+6.0           -3.65431037
+6.1           -3.64687288
+6.2           -3.63978422
+6.3           -3.63302786
+6.4           -3.62658849
+6.5           -3.62045119
+6.6           -3.61460181
+6.7           -3.60902682
+6.8           -3.60371340
+6.9           -3.59864913
+7.0           -3.59382223
+7.5           -3.57286755
+8.0           -3.55633123
+8.5           -3.54320043
+9.0           -3.53267005
+9.5           -3.52411242
+10.0          -3.51704609
diff --git a/H8_cc-pvdz/pes_ooCIs0_1.dat b/H8_cc-pvdz/pes_ooCIs0.dat
similarity index 57%
rename from H8_cc-pvdz/pes_ooCIs0_1.dat
rename to H8_cc-pvdz/pes_ooCIs0.dat
index 1b53701..e19c2ff 100644
--- a/H8_cc-pvdz/pes_ooCIs0_1.dat
+++ b/H8_cc-pvdz/pes_ooCIs0.dat
@@ -1,16 +1,35 @@
+1.0           -3.37415231
+1.1           -3.73792855
+1.2           -3.98893873
+1.3           -4.16112966
+1.4           -4.27703101
+1.5           -4.35228620
+1.6           -4.39786622
+1.7           -4.42164841
+1.75          -4.42724921
+1.8           -4.42946437
+1.85          -4.42879291
+1.9           -4.42566891
+1.95          -4.42046955
+2.0           -4.41351940
+2.05          -4.40510393
+2.1           -4.39546849
+2.15          -4.38483018
+2.2           -4.37337641
+2.25          -4.36127290
 2.3           -4.34866515
-2.4           -4.32243020
-2.5           -4.29552277
-2.6           -4.26860451
-2.7           -4.24219372
-2.8           -4.13236621
-2.9           -4.11498883
-3.0           -4.09893335
-3.1           -4.08424557
-3.2           -4.07095831
-3.3           -3.98672784
-3.4           -3.92483963
-3.5           -3.93071489
+2.4           -4.32243032
+2.5           -4.29552278
+2.6           -4.26860453
+2.7           -4.24219373
+2.8           -4.21669355
+2.9           -4.19241260
+3.0           -4.16958075
+3.1           -4.14835908
+3.2           -4.12884922
+3.3           -4.11109850
+3.4           -4.09510850
+3.5           -4.08084119
 3.6           -3.93691760
 3.7           -3.94291467
 3.8           -3.94852453
diff --git a/H8_cc-pvdz/plot_closeness.sh b/H8_cc-pvdz/plot_closeness.sh
deleted file mode 100755
index e4c463e..0000000
--- a/H8_cc-pvdz/plot_closeness.sh
+++ /dev/null
@@ -1,5 +0,0 @@
-#!/bin/bash
-
-gnuplot plot_closeness.gnu
-epspdf plot_closeness.eps
-okular plot_closeness.pdf
diff --git a/H8_cc-pvdz/plot_closeness.gnu b/H8_cc-pvdz/plot_distance.gnu
similarity index 93%
rename from H8_cc-pvdz/plot_closeness.gnu
rename to H8_cc-pvdz/plot_distance.gnu
index 119e0d7..8cbd115 100644
--- a/H8_cc-pvdz/plot_closeness.gnu
+++ b/H8_cc-pvdz/plot_distance.gnu
@@ -4,7 +4,7 @@
 #set output 'plot_pes.png'
 set terminal postscript eps size 5.3,5.3 enhanced color \
     font 'Helvetica,24' linewidth 2
-set output 'plot_closeness.eps'
+set output 'plot_distance.eps'
 
 ###################################################################################
 ###################################################################################
@@ -25,8 +25,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
@@ -44,7 +44,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7  ps 2
 
 
 set xlabel 'Number of determinants'
-set ylabel 'Closeness error (Hartree)'
+set ylabel 'Distance error (Hartree)'
 
 plot 'stat_CI.dat'   u ($3):($5)  w lp ls 3  notitle, \
      'stat_CIs.dat'  u ($3):($5)  w lp ls 8  notitle, \
diff --git a/H8_cc-pvdz/plot_distance.sh b/H8_cc-pvdz/plot_distance.sh
new file mode 100755
index 0000000..347209d
--- /dev/null
+++ b/H8_cc-pvdz/plot_distance.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_distance.gnu
+epspdf plot_distance.eps
+okular plot_distance.pdf
diff --git a/H8_cc-pvdz/plot_error.gnu b/H8_cc-pvdz/plot_error.gnu
index 089e396..5829713 100644
--- a/H8_cc-pvdz/plot_error.gnu
+++ b/H8_cc-pvdz/plot_error.gnu
@@ -33,9 +33,9 @@ set format y "10^{%T}"
 
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
-if (!exists("MP_TOP"))    MP_TOP = 0.98
+if (!exists("MP_TOP"))    MP_TOP = 0.97
 if (!exists("MP_xGAP"))   MP_xGAP = 0.06
 if (!exists("MP_yGAP"))   MP_yGAP = 0.08
 
diff --git a/H8_cc-pvdz/plot_pes.gnu b/H8_cc-pvdz/plot_pes.gnu
index 43f7452..714bf1c 100644
--- a/H8_cc-pvdz/plot_pes.gnu
+++ b/H8_cc-pvdz/plot_pes.gnu
@@ -27,7 +27,7 @@ ymax=-3.0
 set format y "%.1f"
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.19
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+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
@@ -73,14 +73,14 @@ fit [6.5:7.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
 set label 3 'CISDT' at 7.1,-3.724  rotate by r(a) center tc ls 3 #font 'Verdana,20'
 fit [6.0:7.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
 set label 4 'CISDTQ' at 6.0,-3.970  rotate by r(a) center tc ls 3 #font 'Verdana,20'
-#fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
-#set label 11 'CIo1' at 7.0,-1.75  rotate by r(a) center tc ls 4 #font 'Verdana,20'
-#fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
-#set label 12 'CIo2' at 7.0,-1.975  rotate by r(a) center tc ls 4 #font 'Verdana,20'
-#fit [6.0:8.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
-#set label 13 'CIo3' at 6.3,-199.033 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,-4.20 rotate by r(a) center tc ls 2 #font 'Verdana,20'
+fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
+set label 11 'hCI1' at 7.0,-3.560 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
+set label 12 'hCI2' at 7.0,-3.600  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [6.0:8.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
+set label 13 'hCI3' at 6.3,-3.700 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,-4.03 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, \
diff --git a/H8_cc-pvdz/plot_stat.gnu b/H8_cc-pvdz/plot_stat.gnu
index 1980ffb..54a615c 100644
--- a/H8_cc-pvdz/plot_stat.gnu
+++ b/H8_cc-pvdz/plot_stat.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/H8_cc-pvdz/xe.gnu b/H8_cc-pvdz/xe.gnu
index 3643d28..c935098 100644
--- a/H8_cc-pvdz/xe.gnu
+++ b/H8_cc-pvdz/xe.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/HF_aug-cc-pvtz/run_stat.sh b/HF_aug-cc-pvtz/run_stat.sh
new file mode 100755
index 0000000..4788612
--- /dev/null
+++ b/HF_aug-cc-pvtz/run_stat.sh
@@ -0,0 +1,17 @@
+#!/bin/bash
+
+norbitals=68
+nelectrons=8
+xcut=6.0
+
+if [ -f "input" ]; then
+  rm "input"
+fi
+echo "$nelectrons $norbitals" > input
+../determinants/determinants.x < input
+rm "input"
+
+for i in {1..6}
+do
+./compute_NPE.pl $i $xcut 
+done
diff --git a/HF_cc-pvdz/cp_to_manuscript.sh b/HF_cc-pvdz/cp_to_manuscript.sh
index 59eb28c..8c69bc7 100755
--- a/HF_cc-pvdz/cp_to_manuscript.sh
+++ b/HF_cc-pvdz/cp_to_manuscript.sh
@@ -4,7 +4,10 @@ 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
+cp plot_pes.pdf      $path/${mol}_pes.pdf
+cp plot_error.pdf    $path/${mol}_pes_error.pdf
+
+cp plot_stat.pdf     $path/${mol}_npe.pdf
+cp plot_distance.pdf $path/${mol}_distance.pdf
+cp freq.pdf          $path/${mol}_freq.pdf
+cp xe.pdf            $path/${mol}_xe.pdf
diff --git a/HF_cc-pvdz/freq.gnu b/HF_cc-pvdz/freq.gnu
index 44897b2..28ba567 100644
--- a/HF_cc-pvdz/freq.gnu
+++ b/HF_cc-pvdz/freq.gnu
@@ -32,8 +32,8 @@ 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 = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/HF_cc-pvdz/plot_closeness.sh b/HF_cc-pvdz/plot_closeness.sh
deleted file mode 100755
index e4c463e..0000000
--- a/HF_cc-pvdz/plot_closeness.sh
+++ /dev/null
@@ -1,5 +0,0 @@
-#!/bin/bash
-
-gnuplot plot_closeness.gnu
-epspdf plot_closeness.eps
-okular plot_closeness.pdf
diff --git a/HF_cc-pvdz/plot_closeness.gnu b/HF_cc-pvdz/plot_distance.gnu
similarity index 93%
rename from HF_cc-pvdz/plot_closeness.gnu
rename to HF_cc-pvdz/plot_distance.gnu
index 15cb0f2..26dd853 100644
--- a/HF_cc-pvdz/plot_closeness.gnu
+++ b/HF_cc-pvdz/plot_distance.gnu
@@ -4,7 +4,7 @@
 #set output 'plot_pes.png'
 set terminal postscript eps size 5.3,5.3 enhanced color \
     font 'Helvetica,24' linewidth 2
-set output 'plot_closeness.eps'
+set output 'plot_distance.eps'
 
 ###################################################################################
 ###################################################################################
@@ -26,8 +26,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
@@ -45,7 +45,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7  ps 2
 
 
 set xlabel 'Number of determinants'
-set ylabel 'Closeness error (Hartree)'
+set ylabel 'Distance error (Hartree)'
 
 plot 'stat_CI.dat'   u ($3):($5)  w lp ls 3  notitle, \
      'stat_CIs.dat'  u ($3):($5)  w lp ls 8  notitle, \
diff --git a/HF_cc-pvdz/plot_distance.sh b/HF_cc-pvdz/plot_distance.sh
new file mode 100755
index 0000000..347209d
--- /dev/null
+++ b/HF_cc-pvdz/plot_distance.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_distance.gnu
+epspdf plot_distance.eps
+okular plot_distance.pdf
diff --git a/HF_cc-pvdz/plot_error.gnu b/HF_cc-pvdz/plot_error.gnu
index c8d5d6f..781c9e7 100644
--- a/HF_cc-pvdz/plot_error.gnu
+++ b/HF_cc-pvdz/plot_error.gnu
@@ -32,10 +32,10 @@ set format y "%.2f"
 ###################################################################################
 
 
-if (!exists("MP_LEFT"))   MP_LEFT = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_LEFT"))   MP_LEFT = 0.17
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
-if (!exists("MP_TOP"))    MP_TOP = 0.98
+if (!exists("MP_TOP"))    MP_TOP = 0.97
 if (!exists("MP_xGAP"))   MP_xGAP = 0.06
 if (!exists("MP_yGAP"))   MP_yGAP = 0.08
 
diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu
index 446d1de..7e0af7b 100644
--- a/HF_cc-pvdz/plot_pes.gnu
+++ b/HF_cc-pvdz/plot_pes.gnu
@@ -30,7 +30,7 @@ ymax=-99.85
 set format y "%.1f"
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.19
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+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
@@ -71,7 +71,7 @@ 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 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
 fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
-set label 2 'CISD' at 5.0,-99.942 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+set label 2 'CISD' at 5.0,-99.941 rotate by r(a) center tc ls 3 #font 'Verdana,20'
 #fit [2.5:3.5] [*:*] f(x) 'pes_CISDT.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 [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
@@ -79,13 +79,13 @@ set label 3 'CISDT' at 5.0,-99.989 rotate by r(a) center tc ls 3 #font 'Verdana,
 #fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.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 [4.0:6.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
-set label 11 'CIo1' at 5.0,-99.870  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 11 'hCI1' at 5.0,-99.868  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [4.0:6.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
-set label 12 'CIo2' at 5.0,-99.964  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 12 'hCI2' at 5.0,-99.963  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [4.0:6.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
-set label 13 'CIo3' at 5.0,-100.017 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 13 'hCI3' at 5.0,-100.017 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'
+#set label 14 'hCI4' 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'
 
@@ -110,20 +110,22 @@ a=0; b=0
 
 fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
 set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
-fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
-set label 2 'ooCISD' at 5.0,-99.951 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [4.0:6.0] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
+set label 10 'oo-CIS' at 5.0,-99.863 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [4.0:6.0] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
+set label 2 'oo-CISD' at 5.0,-99.950 rotate by r(a) center tc ls 3 #font 'Verdana,20'
 #fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
-#set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+#set label 3 'oo-CISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20'
 #fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.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'
+#set label 4 'oo-CISDTQ' at 3.0,-100.040  rotate by r(a) center tc ls 3 #font 'Verdana,20'
 fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
-set label 11 'ooCIo1' at 5.0,-99.893  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 11 'oo-hCI1' at 5.0,-99.893  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
-set label 12 'ooCIo2' at 5.0,-99.983  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 12 'oo-hCI2' at 5.0,-99.983  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 'ooCIo3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+#set label 13 'oo-hCI3' 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'
+#set label 14 'oo-hCI4' 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'
 
diff --git a/HF_cc-pvdz/plot_stat.gnu b/HF_cc-pvdz/plot_stat.gnu
index 70336fb..8fdfc45 100644
--- a/HF_cc-pvdz/plot_stat.gnu
+++ b/HF_cc-pvdz/plot_stat.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/HF_cc-pvdz/xe.gnu b/HF_cc-pvdz/xe.gnu
index 25b8806..100ecfd 100644
--- a/HF_cc-pvdz/xe.gnu
+++ b/HF_cc-pvdz/xe.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/HF_cc-pvtz/pes_s4.dat b/HF_cc-pvtz/pes_s4.dat
index 3db84c5..74f7f68 100644
--- a/HF_cc-pvtz/pes_s4.dat
+++ b/HF_cc-pvtz/pes_s4.dat
@@ -22,4 +22,5 @@
 1.6         -100.18952635
 1.7         -100.17228825
 1.8         -100.15767337
-1.9         -100.14555513
+1.9         -100.14555518
+2.0         -100.13571101
diff --git a/Manuscript/freq.pdf b/Manuscript/freq.pdf
index f1cdc59c8202be14aea92e922321c1840fd45bca..5b91e2f5fecc72001d445162722c2cceb45f6d0d 100644
GIT binary patch
delta 288
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diff --git a/Manuscript/plot_stat.pdf b/Manuscript/plot_stat.pdf
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diff --git a/Manuscript/seniority.tex b/Manuscript/seniority.tex
index 9240b0f..9dc37eb 100644
--- a/Manuscript/seniority.tex
+++ b/Manuscript/seniority.tex
@@ -51,7 +51,7 @@
 
 \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
 
-\title{Configuration Interaction with Seniority Number and Excitation Degree}
+\title{Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree}
 
 \author{F\'abris Kossoski}
 \email{fkossoski@irsamc.ups-tlse.fr}
diff --git a/Manuscript/sup.tex b/Manuscript/sup.tex
index 4ce8324..363f383 100644
--- a/Manuscript/sup.tex
+++ b/Manuscript/sup.tex
@@ -54,11 +54,13 @@
 
 \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
 
-\title{Configuration interaction with seniority and excitation degree}
+\title{Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree}
 
 \author{F\'abris Kossoski}
 \email{fkossoski@irsamc.ups-tlse.fr}
 \affiliation{\LCPQ}
+\author{Yann Damour}
+\affiliation{\LCPQ}
 \author{Pierre-Fran\c{c}ois Loos}
 \email{loos@irsamc.ups-tlse.fr}
 \affiliation{\LCPQ}
@@ -90,153 +92,155 @@
 %Start.
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{H4}}
-%\label{sec:H4}
+%\section{oo-CI}
+%\label{sec:oo-CI}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{h4_pes}
-	\caption{Potential energy curves for linear \ce{H4}, as function of the symmetric stretching coordinate,
-	computed with different CI methods and the cc-pvdz basis set, 
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:h4_pes}
+\includegraphics[width=\linewidth]{plot_stat_opt}
+        \caption{Non-parallelity errors as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hCI (green),
+	with orbitals optimized at each CI level.
+        }
+        \label{fig:plot_stat_opt}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{h4_pes_error}
-	\caption{Energy difference to the FCI results for linear \ce{H4}, as function of the symmetric stretching coordinate,
-	computed with different CI methods and the cc-pvdz basis set, 
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:h4_pes_error}
+\includegraphics[width=\linewidth]{plot_distance_opt}
+        \caption{Distance errors as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hCI (green),
+        with orbitals optimized at each CI level.
+        }
+        \label{fig:plot_distance_opt}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{h4_pes_stat}
-	\caption{Nonparallelity error for linear \ce{H4},
-	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
-        \label{fig:h4_pes_stat}
+        \includegraphics[width=\linewidth]{xe_opt}
+        \caption{Equilibrium geometries as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hCI (green),
+	with orbitals optimized at each CI level.
+        }
+        \label{fig:xe_opt}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{h4_xe}
-	\caption{Equilibrium bond length of linear \ce{H4},
-	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
-        \label{fig:h4_xe}
-\end{figure}
-
-
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{H8}}
-%\label{sec:H8}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-
-\begin{figure}[h!]
-\includegraphics[width=\linewidth]{h8_pes}
-	\caption{Potential energy curves for linear \ce{H8}, as function of the symmetric stretching coordinate,
-	computed with different CI methods and the cc-pvdz basis set, 
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:h8_pes}
-\end{figure}
-
-\begin{figure}[h!]
-\includegraphics[width=\linewidth]{h8_pes_error}
-	\caption{Energy difference to the FCI results for linear \ce{H8}, as function of the symmetric stretching coordinate,
-	computed with different CI methods and the cc-pvdz basis set, 
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:h8_pes_error}
-\end{figure}
-
-\begin{figure}[h!]
-\includegraphics[width=\linewidth]{h8_pes_stat}
-	\caption{Nonparallelity error for linear \ce{H8},
-	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
-        \label{fig:h8_pes_stat}
-\end{figure}
-
-\begin{figure}[h!]
-\includegraphics[width=\linewidth]{h8_xe}
-	\caption{Equilibrium bond length of linear \ce{H8},
-	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
-        \label{fig:h8_xe}
+\includegraphics[width=\linewidth]{freq_opt}
+        \caption{Vibrational frequencies (or force constants) as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hCI (green),
+	with orbitals optimized at each CI level.
+        }
+        \label{fig:freq_opt}
 \end{figure}
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{H2O}}
-%\label{sec:H2O}
+%\section{\ce{HF}, different basis sets}
+%\label{sec:HF_basis}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{h2o_pes}
-	\caption{Potential energy curves for \ce{H2O}, as function of the symmetric O$-$H distance,
-	computed with different CI methods and the cc-pvdz basis set, 
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:h2o_pes}
+\includegraphics[width=\linewidth]{plot_pes_HF}
+	\caption{Potential energy curves (top) and energy differences with respect to FCI (bottom), for dissociation of \ce{HF},
+	according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hybrid hCI (green),
+	with Hartree-Fock orbitals, 
+	and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.
+        }
+        \label{fig:plot_pes_HF}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{h2o_pes_error}
-	\caption{Energy difference to the FCI results for \ce{H2O}, as function of the symmetric O$-$H distance,
-	computed with different CI methods and the cc-pvdz basis set, 
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:h2o_pes_error}
+\includegraphics[width=\linewidth]{freq_HF}
+	\caption{Nonparallelity error (left), vibrational frequencies (center), and equilibrium geometries (right) for \ce{HF},
+	as function of the number of determinants,
+	for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hybrid hCI (green),
+        with Hartree-Fock orbitals,
+	and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.}
+        \label{fig:freq_HF}
 \end{figure}
 
-\begin{figure}[h!]
-\includegraphics[width=\linewidth]{h2o_pes_stat}
-	\caption{Nonparallelity error for \ce{H2O},
-	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
-        \label{fig:h2o_pes_stat}
-\end{figure}
-
-\begin{figure}[h!]
-\includegraphics[width=\linewidth]{h2o_xe}
-	\caption{Equilibrium bond length of \ce{H2O},
-	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
-        \label{fig:h2o_xe}
-\end{figure}
-
-
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{N2}}
-%\label{sec:N2}
+%\section{\ce{HF}}
+%\label{sec:HF}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{n2_pes}
-	\caption{Potential energy curves for \ce{N2},
-	computed with different CI methods and the cc-pvdz basis set, 
+\includegraphics[width=\linewidth]{HF_pes}
+	\caption{Potential energy curves for \ce{HF},
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:n2_pes}
+        \label{fig:HF_pes}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{n2_pes_error}
-	\caption{Energy difference to the FCI results for \ce{N2},
-	computed with different CI methods and the cc-pvdz basis set, 
+\includegraphics[width=\linewidth]{HF_pes_error}
+	\caption{Energy difference to the FCI results for \ce{HF},
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:n2_pes_error}
+        \label{fig:HF_pes_error}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{n2_pes_stat}
-	\caption{Nonparallelity error for \ce{N2},
+\includegraphics[width=\linewidth]{HF_npe}
+	\caption{Nonparallelity error for \ce{HF},
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
-        \label{fig:n2_pes_stat}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:HF_npe}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{n2_xe}
-	\caption{Equilibrium bond length of \ce{N2},
+\includegraphics[width=\linewidth]{HF_distance}
+        \caption{Nonparallelity error for \ce{HF},
+        as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
+        with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:HF_distance}
+\end{figure}
+
+\begin{figure}[h!]
+\includegraphics[width=\linewidth]{HF_freq}
+        \caption{Vibrational frequency of \ce{HF},
+        as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
+        with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:HF_freq}
+\end{figure}
+
+\begin{figure}[h!]
+\includegraphics[width=\linewidth]{HF_xe}
+	\caption{Equilibrium bond length of \ce{HF},
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
-        \label{fig:n2_xe}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:HF_xe}
+\end{figure}
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%\section{\ce{F2}}
+%\label{sec:F2}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+\begin{figure}[h!]
+\includegraphics[width=\linewidth]{F2_pes}
+	\caption{Potential energy curves for \ce{F2},
+	computed with different CI methods and the cc-pVDZ basis set, 
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
+        \label{fig:F2_pes}
+\end{figure}
+
+\begin{figure}[h!]
+\includegraphics[width=\linewidth]{F2_pes_error}
+	\caption{Energy difference to the FCI results for \ce{F2},
+	computed with different CI methods and the cc-pVDZ basis set, 
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
+        \label{fig:F2_pes_error}
+\end{figure}
+
+\begin{figure}[h!]
+\includegraphics[width=\linewidth]{F2_npe}
+	\caption{Nonparallelity error for \ce{F2},
+	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:F2_npe}
+\end{figure}
+
+\begin{figure}[h!]
+\includegraphics[width=\linewidth]{F2_xe}
+	\caption{Equilibrium bond length of \ce{F2},
+	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:F2_xe}
 \end{figure}
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -247,7 +251,7 @@
 \begin{figure}[h!]
 \includegraphics[width=\linewidth]{ethylene_pes}
 	\caption{Potential energy curves for ethylene, as function of the C$=$C distance,
-	computed with different CI methods and the cc-pvdz basis set, 
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
         \label{fig:ethylene_pes}
 \end{figure}
@@ -255,137 +259,138 @@
 \begin{figure}[h!]
 \includegraphics[width=\linewidth]{ethylene_pes_error}
 	\caption{Energy difference to the FCI results for ethylene, as function of the C$=$C distance,
-	computed with different CI methods and the cc-pvdz basis set, 
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
         \label{fig:ethylene_pes_error}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{ethylene_pes_stat}
+\includegraphics[width=\linewidth]{ethylene_npe}
 	\caption{Nonparallelity error for ethylene,
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
-        \label{fig:ethylene_pes_stat}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:ethylene_npe}
 \end{figure}
 
 \begin{figure}[h!]
 \includegraphics[width=\linewidth]{ethylene_xe}
 	\caption{C$=$C equilibrium bond length of ethylene,
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
         \label{fig:ethylene_xe}
 \end{figure}
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{HF}}
-%\label{sec:hf}
+%\section{\ce{N2}}
+%\label{sec:N2}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{hf_pes}
-	\caption{Potential energy curves for \ce{HF},
-	computed with different CI methods and the cc-pvdz basis set, 
+\includegraphics[width=\linewidth]{N2_pes}
+	\caption{Potential energy curves for \ce{N2},
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:hf_pes}
+        \label{fig:N2_pes}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{hf_pes_error}
-	\caption{Energy difference to the FCI results for \ce{HF},
-	computed with different CI methods and the cc-pvdz basis set, 
+\includegraphics[width=\linewidth]{N2_pes_error}
+	\caption{Energy difference to the FCI results for \ce{N2},
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:hf_pes_error}
+        \label{fig:N2_pes_error}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{hf_pes_stat}
-	\caption{Nonparallelity error for \ce{HF},
+\includegraphics[width=\linewidth]{N2_npe}
+	\caption{Nonparallelity error for \ce{N2},
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
-        \label{fig:hf_pes_stat}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:N2_npe}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{hf_xe}
-	\caption{Equilibrium bond length of \ce{HF},
+\includegraphics[width=\linewidth]{N2_xe}
+	\caption{Equilibrium bond length of \ce{N2},
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
-        \label{fig:hf_xe}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:N2_xe}
 \end{figure}
 
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{F2}}
-%\label{sec:f2}
+%\section{\ce{H4}}
+%\label{sec:H4}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{f2_pes}
-	\caption{Potential energy curves for \ce{F2},
-	computed with different CI methods and the cc-pvdz basis set, 
+\includegraphics[width=\linewidth]{H4_pes}
+	\caption{Potential energy curves for linear \ce{H4}, as function of the symmetric stretching coordinate,
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:f2_pes}
+        \label{fig:H4_pes}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{f2_pes_error}
-	\caption{Energy difference to the FCI results for \ce{F2},
-	computed with different CI methods and the cc-pvdz basis set, 
+\includegraphics[width=\linewidth]{H4_pes_error}
+	\caption{Energy difference to the FCI results for linear \ce{H4}, as function of the symmetric stretching coordinate,
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:f2_pes_error}
+        \label{fig:H4_pes_error}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{f2_pes_stat}
-	\caption{Nonparallelity error for \ce{F2},
+\includegraphics[width=\linewidth]{H4_npe}
+	\caption{Nonparallelity error for linear \ce{H4},
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
-        \label{fig:f2_pes_stat}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:H4_npe}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{f2_xe}
-	\caption{Equilibrium bond length of \ce{F2},
+\includegraphics[width=\linewidth]{H4_xe}
+	\caption{Equilibrium bond length of linear \ce{H4},
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
-        \label{fig:f2_xe}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:H4_xe}
 \end{figure}
 
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{Be2}}
-%\label{sec:be2}
+%\section{\ce{H8}}
+%\label{sec:H8}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{be2_pes}
-	\caption{Potential energy curves for \ce{Be2},
-	computed with different CI methods and the cc-pvtz basis set, 
+\includegraphics[width=\linewidth]{H8_pes}
+	\caption{Potential energy curves for linear \ce{H8}, as function of the symmetric stretching coordinate,
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:be2_pes}
+        \label{fig:H8_pes}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{be2_pes_error}
-	\caption{Energy difference to the FCI results for \ce{Be2},
-	computed with different CI methods and the cc-pvtz basis set, 
+\includegraphics[width=\linewidth]{H8_pes_error}
+	\caption{Energy difference to the FCI results for linear \ce{H8}, as function of the symmetric stretching coordinate,
+	computed with different CI methods and the cc-pVDZ basis set, 
 	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
-        \label{fig:be2_pes_error}
+        \label{fig:H8_pes_error}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{be2_pes_stat}
-	\caption{Nonparallelity error for \ce{Be2},
+\includegraphics[width=\linewidth]{H8_npe}
+	\caption{Nonparallelity error for linear \ce{H8},
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
-        \label{fig:be2_pes_stat}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:H8_npe}
 \end{figure}
 
 \begin{figure}[h!]
-\includegraphics[width=\linewidth]{be2_xe}
-	\caption{Equilibrium bond length of \ce{Be2},
+\includegraphics[width=\linewidth]{H8_xe}
+	\caption{Equilibrium bond length of linear \ce{H8},
 	as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
-	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
-        \label{fig:be2_xe}
+	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
+        \label{fig:H8_xe}
 \end{figure}
 
 %End.
diff --git a/Manuscript/xe.pdf b/Manuscript/xe.pdf
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diff --git a/N2_cc-pvdz/freq.gnu b/N2_cc-pvdz/freq.gnu
index 8f31ed5..22c7d74 100644
--- a/N2_cc-pvdz/freq.gnu
+++ b/N2_cc-pvdz/freq.gnu
@@ -30,8 +30,8 @@ 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 = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/N2_cc-pvdz/pes_ooCIs2.dat b/N2_cc-pvdz/pes_ooCIs2_1.dat
similarity index 100%
rename from N2_cc-pvdz/pes_ooCIs2.dat
rename to N2_cc-pvdz/pes_ooCIs2_1.dat
diff --git a/N2_cc-pvdz/plot_closeness.sh b/N2_cc-pvdz/plot_closeness.sh
deleted file mode 100755
index e4c463e..0000000
--- a/N2_cc-pvdz/plot_closeness.sh
+++ /dev/null
@@ -1,5 +0,0 @@
-#!/bin/bash
-
-gnuplot plot_closeness.gnu
-epspdf plot_closeness.eps
-okular plot_closeness.pdf
diff --git a/N2_cc-pvdz/plot_closeness.gnu b/N2_cc-pvdz/plot_distance.gnu
similarity index 93%
rename from N2_cc-pvdz/plot_closeness.gnu
rename to N2_cc-pvdz/plot_distance.gnu
index e98364a..efdf7d5 100644
--- a/N2_cc-pvdz/plot_closeness.gnu
+++ b/N2_cc-pvdz/plot_distance.gnu
@@ -4,7 +4,7 @@
 #set output 'plot_pes.png'
 set terminal postscript eps size 5.3,5.3 enhanced color \
     font 'Helvetica,24' linewidth 2
-set output 'plot_closeness.eps'
+set output 'plot_distance.eps'
 
 ###################################################################################
 ###################################################################################
@@ -26,8 +26,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
@@ -45,7 +45,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7  ps 2
 
 
 set xlabel 'Number of determinants'
-set ylabel 'Closeness error (Hartree)'
+set ylabel 'Distance error (Hartree)'
 
 plot 'stat_CI.dat'   u ($3):($5)  w lp ls 3  notitle, \
      'stat_CIs.dat'  u ($3):($5)  w lp ls 8  notitle, \
diff --git a/N2_cc-pvdz/plot_distance.sh b/N2_cc-pvdz/plot_distance.sh
new file mode 100755
index 0000000..347209d
--- /dev/null
+++ b/N2_cc-pvdz/plot_distance.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_distance.gnu
+epspdf plot_distance.eps
+okular plot_distance.pdf
diff --git a/N2_cc-pvdz/plot_error.gnu b/N2_cc-pvdz/plot_error.gnu
index 56ea494..f377f11 100644
--- a/N2_cc-pvdz/plot_error.gnu
+++ b/N2_cc-pvdz/plot_error.gnu
@@ -27,9 +27,9 @@ set format y "%.1f"
 
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
-if (!exists("MP_TOP"))    MP_TOP = 0.98
+if (!exists("MP_TOP"))    MP_TOP = 0.97
 if (!exists("MP_xGAP"))   MP_xGAP = 0.06
 if (!exists("MP_yGAP"))   MP_yGAP = 0.08
 
diff --git a/N2_cc-pvdz/plot_pes.gnu b/N2_cc-pvdz/plot_pes.gnu
index 8387095..36f69b3 100644
--- a/N2_cc-pvdz/plot_pes.gnu
+++ b/N2_cc-pvdz/plot_pes.gnu
@@ -29,7 +29,7 @@ ymax=-108.30
 set format y "%.1f"
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.19
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+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
@@ -77,13 +77,13 @@ set label 3 'CISDT' at 3.1,-108.588 rotate by r(a) center tc ls 3 #font 'Verdana
 fit [2.4:2.6] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
 set label 4 'CISDTQ' at 2.6,-108.856 rotate by r(a) center tc ls 3 #font 'Verdana,20'
 fit [3.6:3.8] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
-set label 11 'CIo1' at 3.6,-108.326 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 11 'hCI1' at 3.6,-108.326 rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [3.6:3.8] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
-set label 12 'CIo2' at 3.6,-108.630 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 12 'hCI2' at 3.6,-108.630 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 3.6,-108.834 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 13 'hCI3' at 3.6,-108.834 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 3.6,-108.921 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 14 'hCI4' at 3.6,-108.921 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'
 
@@ -111,13 +111,15 @@ a=0; b=0
 
 fit [1.7:1.8] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
 set label 1 'RHF' at 1.70,-108.42 rotate by r(a) center tc ls 1 #font 'Verdana,20'
+fit [2.9:3.1] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
+set label 10 'oo-CIS' at 3.0,-108.481 rotate by r(a) center tc ls 3 #font 'Verdana,20'
 fit [2.9:3.1] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
-set label 2 'ooCISD' at 3.0,-108.62 rotate by r(a) center tc ls 3 #font 'Verdana,20'
-#fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
-#set label 11 'ooCIo1' at 3.5,-108.325 rotate by r(a) center tc ls 4 #font 'Verdana,20'
-#fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
-#set label 12 'ooCIo2' at 3.5,-108.644 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 2 'oo-CISD' at 3.0,-108.622 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [3.3:3.5] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
+set label 11 'oo-hCI1' at 3.3,-108.533 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [3.3:3.5] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
+set label 12 'oo-hCI2' at 3.3,-108.655 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [3.3:4.0] [*:*] 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, \
diff --git a/N2_cc-pvdz/plot_stat.gnu b/N2_cc-pvdz/plot_stat.gnu
index d35cc8c..f17d7a7 100644
--- a/N2_cc-pvdz/plot_stat.gnu
+++ b/N2_cc-pvdz/plot_stat.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/N2_cc-pvdz/xe.gnu b/N2_cc-pvdz/xe.gnu
index a980486..ddbfce8 100644
--- a/N2_cc-pvdz/xe.gnu
+++ b/N2_cc-pvdz/xe.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/ethylene_cc-pvdz/freq.gnu b/ethylene_cc-pvdz/freq.gnu
index d9e4a2c..4e17775 100644
--- a/ethylene_cc-pvdz/freq.gnu
+++ b/ethylene_cc-pvdz/freq.gnu
@@ -32,8 +32,8 @@ 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 = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/ethylene_cc-pvdz/pes_ooCIo2.dat b/ethylene_cc-pvdz/pes_ooCIo2.dat
index 6465a4c..e1da2be 100644
--- a/ethylene_cc-pvdz/pes_ooCIo2.dat
+++ b/ethylene_cc-pvdz/pes_ooCIo2.dat
@@ -41,10 +41,10 @@
 6.8          -77.93727738
 7.0          -77.92296206
 7.2          -77.92029974
-7.4          -77.91793612
-7.6          -77.91607315
-7.8          -77.91442248
-8.0          -77.91301309
+7.4          -78.00393787
+7.6          -78.00459165
+7.8          -78.00513896
+8.0          -78.00559873
 9.0          -78.00705014
 10.0         -78.00782370
 11.0         -78.00831755
diff --git a/ethylene_cc-pvdz/plot_closeness.sh b/ethylene_cc-pvdz/plot_closeness.sh
deleted file mode 100755
index e4c463e..0000000
--- a/ethylene_cc-pvdz/plot_closeness.sh
+++ /dev/null
@@ -1,5 +0,0 @@
-#!/bin/bash
-
-gnuplot plot_closeness.gnu
-epspdf plot_closeness.eps
-okular plot_closeness.pdf
diff --git a/ethylene_cc-pvdz/plot_closeness.gnu b/ethylene_cc-pvdz/plot_distance.gnu
similarity index 93%
rename from ethylene_cc-pvdz/plot_closeness.gnu
rename to ethylene_cc-pvdz/plot_distance.gnu
index 4f6077c..fb463f2 100644
--- a/ethylene_cc-pvdz/plot_closeness.gnu
+++ b/ethylene_cc-pvdz/plot_distance.gnu
@@ -4,7 +4,7 @@
 #set output 'plot_pes.png'
 set terminal postscript eps size 5.3,5.3 enhanced color \
     font 'Helvetica,24' linewidth 2
-set output 'plot_closeness.eps'
+set output 'plot_distance.eps'
 
 ###################################################################################
 ###################################################################################
@@ -26,8 +26,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
@@ -45,7 +45,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7  ps 2
 
 
 set xlabel 'Number of determinants'
-set ylabel 'Closeness error (Hartree)'
+set ylabel 'Distance error (Hartree)'
 
 plot 'stat_CI.dat'   u ($3):($5)  w lp ls 3  notitle, \
      'stat_CIs.dat'  u ($3):($5)  w lp ls 8  notitle, \
diff --git a/ethylene_cc-pvdz/plot_distance.sh b/ethylene_cc-pvdz/plot_distance.sh
new file mode 100755
index 0000000..347209d
--- /dev/null
+++ b/ethylene_cc-pvdz/plot_distance.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_distance.gnu
+epspdf plot_distance.eps
+okular plot_distance.pdf
diff --git a/ethylene_cc-pvdz/plot_error.gnu b/ethylene_cc-pvdz/plot_error.gnu
index 8aeba30..38fb262 100644
--- a/ethylene_cc-pvdz/plot_error.gnu
+++ b/ethylene_cc-pvdz/plot_error.gnu
@@ -28,9 +28,9 @@ set ytics 0.1
 
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.15
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
-if (!exists("MP_TOP"))    MP_TOP = 0.98
+if (!exists("MP_TOP"))    MP_TOP = 0.97
 if (!exists("MP_xGAP"))   MP_xGAP = 0.06
 if (!exists("MP_yGAP"))   MP_yGAP = 0.08
 
diff --git a/ethylene_cc-pvdz/plot_pes.gnu b/ethylene_cc-pvdz/plot_pes.gnu
index d5d875e..1379832 100644
--- a/ethylene_cc-pvdz/plot_pes.gnu
+++ b/ethylene_cc-pvdz/plot_pes.gnu
@@ -27,7 +27,7 @@ ymax=-77.7
 set format y "%.1f"
 
 if (!exists("MP_LEFT"))   MP_LEFT = 0.19
-if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+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
@@ -74,13 +74,13 @@ set label 3 'CISDT' at 9.0,-77.869  rotate by r(a) center tc ls 3 #font 'Verdana
 fit [8.0:10.0] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
 set label 4 'CISDTQ' at 9.0,-78.052  rotate by r(a) center tc ls 3 #font 'Verdana,20'
 fit [13.0:15.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
-set label 11 'CIo1' at 14.0,-77.734  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 11 'hCI1' at 14.0,-77.734  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [13.0:15.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
-set label 12 'CIo2' at 14.0,-77.901  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 12 'hCI2' at 14.0,-77.901  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [13.0:15.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
-set label 13 'CIo3' at 14.0,-77.995 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 13 'hCI3' at 14.0,-77.995 rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [13.0:15.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
-set label 14 'CIo4' at 14.0,-78.053 rotate by r(a) center tc ls 4 #font 'Verdana,20'
+set label 14 'hCI4' at 14.0,-78.053 rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [13.0:15.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
 set label 20 'FCI' at 14.0,-78.091 rotate by r(a) center tc ls 2 #font 'Verdana,20'
 
@@ -108,10 +108,12 @@ a=0; b=0
 
 fit [3.0:3.6] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
 set label 1 'RHF' at 3.6,-77.75 rotate by r(a) center tc ls 1 #font 'Verdana,20'
-fit [6.5:8.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
-set label 2 'ooCISD' at 7.0,-77.843 rotate by r(a) center tc ls 3 #font 'Verdana,20'
-fit [13.0:15.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
-set label 11 'ooCIo1' at 14.0,-77.797  rotate by r(a) center tc ls 4 #font 'Verdana,20'
+fit [8.0:9.5] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
+set label 10 'oo-CIS' at 9.0,-77.763 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [8.0:9.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
+set label 2 'oo-CISD' at 9.0,-77.978 rotate by r(a) center tc ls 3 #font 'Verdana,20'
+fit [13.0:14.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
+set label 11 'oo-hCI1' at 13.0,-77.797  rotate by r(a) center tc ls 4 #font 'Verdana,20'
 fit [13.0:15.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
 set label 20 'FCI' at 14.0,-78.091 rotate by r(a) center tc ls 2 #font 'Verdana,20'
 
diff --git a/ethylene_cc-pvdz/plot_stat.gnu b/ethylene_cc-pvdz/plot_stat.gnu
index 3ef41d3..2b170dc 100644
--- a/ethylene_cc-pvdz/plot_stat.gnu
+++ b/ethylene_cc-pvdz/plot_stat.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/ethylene_cc-pvdz/xe.gnu b/ethylene_cc-pvdz/xe.gnu
index 06bc491..3f99cdc 100644
--- a/ethylene_cc-pvdz/xe.gnu
+++ b/ethylene_cc-pvdz/xe.gnu
@@ -27,8 +27,8 @@ 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_LEFT"))   MP_LEFT = 0.17
+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 = 0.08
diff --git a/plot_all/cp_to_manuscript.sh b/plot_all/cp_to_manuscript.sh
new file mode 100755
index 0000000..0553ea7
--- /dev/null
+++ b/plot_all/cp_to_manuscript.sh
@@ -0,0 +1,15 @@
+#!/bin/bash
+
+path='/home/fabris/ongoing_projects/seniority/Manuscript'
+
+cp plot_pes.pdf          $path/
+cp plot_stat.pdf         $path/
+cp plot_stat_opt.pdf     $path/
+cp plot_distance.pdf     $path/
+cp plot_distance_opt.pdf $path/
+cp freq.pdf              $path/
+cp freq_opt.pdf          $path/
+cp xe.pdf                $path/
+cp xe_opt.pdf            $path/
+cp plot_pes_HF.pdf       $path/
+cp freq_HF.pdf           $path/
diff --git a/plot_all/freq_HF.gnu b/plot_all/freq_HF.gnu
new file mode 100644
index 0000000..5335a03
--- /dev/null
+++ b/plot_all/freq_HF.gnu
@@ -0,0 +1,187 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 7.3,7.3 enhanced color \
+    font 'Helvetica,22' linewidth 2
+set output 'freq_HF.eps'
+set encoding iso_8859_1
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+#set yrange[1e-2:1]
+#set logscale y
+#set format y "10^{%T}"
+#set yrange[0:1]
+
+set xrange[1:1e9]
+set logscale x
+set format x "10^{%T}"
+
+###################################################################################
+###################################################################################
+
+set xtics 10**3
+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 = 0.14
+#if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
+#if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
+#if (!exists("MP_TOP"))    MP_TOP = 0.97
+#if (!exists("MP_xGAP"))   MP_xGAP = 0.15
+#if (!exists("MP_yGAP"))   MP_yGAP = 0.07
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.10
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.98
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.11
+if (!exists("MP_yGAP"))   MP_yGAP = 0.07
+
+
+set multiplot layout 3,3 columnsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 2  dt 1 lw 1.5 linecolor rgb "black"
+set style line 3  dt 1 lw 1.5 linecolor rgb "light-red"   pt 13 ps 1.5
+set style line 4  dt 1 lw 1.5 linecolor rgb "sea-green"   pt 13 ps 1.5
+set style line 8  dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
+set style line 13 dt 1 lw 1.5 linecolor rgb "light-red"   pt 7  ps 1.5
+set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green"   pt 7  ps 1.5
+set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7  ps 1.5
+
+#set label 1  'Number of determinants'           at screen 0.40,0.03              tc ls 2 #font 'Verdana,20'
+set label 11 'cc-pVDZ'          at screen 0.20,0.94              tc ls 2 font 'Helvetica,26'
+set label 12 'cc-pVTZ'          at screen 0.20,0.62              tc ls 2 font 'Helvetica,26'
+set label 13 'cc-pVQZ'          at screen 0.20,0.31              tc ls 2 font 'Helvetica,26'
+set label 21 'cc-pVDZ'          at screen 0.53,0.94              tc ls 2 font 'Helvetica,26'
+set label 22 'cc-pVTZ'          at screen 0.53,0.62              tc ls 2 font 'Helvetica,26'
+set label 23 'cc-pVQZ'          at screen 0.53,0.31              tc ls 2 font 'Helvetica,26'
+set label 31 'cc-pVDZ'          at screen 0.86,0.94              tc ls 2 font 'Helvetica,26'
+set label 32 'cc-pVTZ'          at screen 0.86,0.62              tc ls 2 font 'Helvetica,26'
+set label 33 'cc-pVQZ'          at screen 0.86,0.31              tc ls 2 font 'Helvetica,26'
+
+hartree = 4.3597447222071e-18  # joules
+bohr    = 1./18897161646.321   # m
+amu     = 1.6605402e-27        # kg
+c       = 299792458.0          # m/s
+mole    = 6.02214076e23
+
+
+set xrange[1:1e9]
+set xtics 10**2
+set yrange[0:0.30]
+set ytics 0.1
+nel=8
+nel=1
+plot '../HF_cc-pvdz/stat_CI.dat'   u ($3):($4/nel)  w lp ls 3  notitle, \
+     '../HF_cc-pvdz/stat_CIs.dat'  u ($3):($4/nel)  w lp ls 8  notitle, \
+     '../HF_cc-pvdz/stat_CIo.dat'  u ($3):($4/nel)  w lp ls 4  notitle
+unset ylabel
+unset label
+
+
+set xrange[1:1e9]
+set xtics 10**2
+set yrange[0:0.30]
+set ytics 0.1
+set ylabel  'Nonparallelity error (Hartree)'
+nel=8
+nel=1
+plot '../HF_cc-pvtz/stat_CI.dat'   u ($3):($4/nel)  w lp ls 3  notitle, \
+     '../HF_cc-pvtz/stat_CIs.dat'  u ($3):($4/nel)  w lp ls 8  notitle, \
+     '../HF_cc-pvtz/stat_CIo.dat'  u ($3):($4/nel)  w lp ls 4  notitle
+unset ylabel
+unset label
+
+
+set xrange[1:1e9]
+set xtics 10**2
+set yrange[0:0.30]
+set ytics 0.1
+nel=8
+nel=1
+plot '../HF_cc-pvqz/stat_CI.dat'   u ($3):($4/nel)  w lp ls 3  notitle, \
+     '../HF_cc-pvqz/stat_CIs.dat'  u ($3):($4/nel)  w lp ls 8  notitle, \
+     '../HF_cc-pvqz/stat_CIo.dat'  u ($3):($4/nel)  w lp ls 4  notitle
+unset ylabel
+unset label
+
+
+set format y "%.0f"
+
+set xrange[1:1e9]
+set xtics 10**2
+set yrange[4000:4700]
+set ytics 200
+nel=8
+nel=1
+mass1=1.0078250321
+mass2=18.9984032
+mu=mass1*mass2/(mass1+mass2)*amu
+fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
+plot '../HF_cc-pvdz/det_aD_FCI.dat'     u 2:(sqrt(2*$5)*$3*fac) w l  ls 2  notitle, \
+     '../HF_cc-pvdz/det_aD_CI.dat'      u 1:(sqrt(2*$5)*$3*fac) w lp ls 3  notitle, \
+     '../HF_cc-pvdz/det_aD_CIs.dat'     u 1:(sqrt(2*$5)*$3*fac) w lp ls 8  notitle, \
+     '../HF_cc-pvdz/det_aD_CIo.dat'     u 1:(sqrt(2*$5)*$3*fac) w lp ls 4  notitle
+unset ylabel
+unset label
+
+
+set xrange[1:1e9]
+set xtics 10**2
+set yrange[4000:4700]
+set ytics 200
+#set format y ""
+set ylabel 'Vibrational frequency (cm^{-1})' 
+plot '../HF_cc-pvtz/det_aD_FCI.dat'     u 2:(sqrt(2*$5)*$3*fac) w l  ls 2  notitle, \
+     '../HF_cc-pvtz/det_aD_CI.dat'      u 1:(sqrt(2*$5)*$3*fac) w lp ls 3  notitle, \
+     '../HF_cc-pvtz/det_aD_CIs.dat'     u 1:(sqrt(2*$5)*$3*fac) w lp ls 8  notitle, \
+     '../HF_cc-pvtz/det_aD_CIo.dat'     u 1:(sqrt(2*$5)*$3*fac) w lp ls 4  notitle
+unset ylabel
+unset label
+
+
+set xrange[1:1e9]
+set xtics 10**2
+set yrange[4000:4700]
+set ytics 200
+set xlabel 'Number of determinants'
+plot '../HF_cc-pvqz/det_aD_FCI.dat'     u 2:(sqrt(2*$5)*$3*fac) w l  ls 2  notitle, \
+     '../HF_cc-pvqz/det_aD_CI.dat'      u 1:(sqrt(2*$5)*$3*fac) w lp ls 3  notitle, \
+     '../HF_cc-pvqz/det_aD_CIs.dat'     u 1:(sqrt(2*$5)*$3*fac) w lp ls 8  notitle, \
+     '../HF_cc-pvqz/det_aD_CIo.dat'     u 1:(sqrt(2*$5)*$3*fac) w lp ls 4  notitle
+unset xlabel
+unset ylabel
+unset label
+
+
+set xrange[1:1e9]
+set logscale x
+set format x "10^{%T}"
+set xtics 10**2
+set mxtics 1
+set yrange[0.89:0.93]
+set format y "%.2f"
+set ytics 0.01
+
+plot '../HF_cc-pvdz/det_xe_FCI.dat'     u 2:3 w l  ls 2  notitle, \
+     '../HF_cc-pvdz/det_xe_CI.dat'      u 1:3 w lp ls 3  notitle, \
+     '../HF_cc-pvdz/det_xe_CIs.dat'     u 1:3 w lp ls 8  notitle, \
+     '../HF_cc-pvdz/det_xe_CIo.dat'     u 1:3 w lp ls 4  notitle
+
+set ylabel "Equilibrium distance ({\305})"
+plot '../HF_cc-pvtz/det_xe_FCI.dat'     u 2:3 w l  ls 2  notitle, \
+     '../HF_cc-pvtz/det_xe_CI.dat'      u 1:3 w lp ls 3  notitle, \
+     '../HF_cc-pvtz/det_xe_CIs.dat'     u 1:3 w lp ls 8  notitle, \
+     '../HF_cc-pvtz/det_xe_CIo.dat'     u 1:3 w lp ls 4  notitle
+unset ylabel
+
+plot '../HF_cc-pvqz/det_xe_FCI.dat'     u 2:3 w l  ls 2  notitle, \
+     '../HF_cc-pvqz/det_xe_CI.dat'      u 1:3 w lp ls 3  notitle, \
+     '../HF_cc-pvqz/det_xe_CIs.dat'     u 1:3 w lp ls 8  notitle, \
+     '../HF_cc-pvqz/det_xe_CIo.dat'     u 1:3 w lp ls 4  notitle
+
diff --git a/plot_all/freq_HF.sh b/plot_all/freq_HF.sh
new file mode 100755
index 0000000..50662a4
--- /dev/null
+++ b/plot_all/freq_HF.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot freq_HF.gnu
+epspdf  freq_HF.eps
+okular  freq_HF.pdf
diff --git a/plot_all/plot_distance_opt.gnu b/plot_all/plot_distance_opt.gnu
new file mode 100644
index 0000000..acd8c9c
--- /dev/null
+++ b/plot_all/plot_distance_opt.gnu
@@ -0,0 +1,120 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,7.3 enhanced color \
+    font 'Helvetica,22' linewidth 2
+set output 'plot_distance_opt.eps'
+
+###################################################################################
+###################################################################################
+# SYSTEM DEPENDENT PART:
+#set yrange[1e-2:1]
+#set logscale y
+#set format y "10^{%T}"
+#set yrange[0:1]
+
+set xrange[1:1e9]
+set logscale x
+set format x "10^{%T}"
+
+###################################################################################
+###################################################################################
+
+set xtics 10**3
+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 = 0.97
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.09
+if (!exists("MP_yGAP"))   MP_yGAP = 0.07
+
+set multiplot layout 3,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 2  dt 1 lw 1.5 linecolor rgb "black"
+set style line 3  dt 1 lw 1.5 linecolor rgb "light-red"   pt 13 ps 1.5
+set style line 4  dt 1 lw 1.5 linecolor rgb "sea-green"   pt 13 ps 1.5
+set style line 8  dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
+set style line 13 dt 1 lw 1.5 linecolor rgb "light-red"   pt 7  ps 1.5
+set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green"   pt 7  ps 1.5
+set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7  ps 1.5
+
+set label 1  'Number of determinants'   at screen 0.40,0.03              tc ls 2 #font 'Verdana,20'
+#set label 2  'Distance error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
+set label 11 'HF'          at screen 0.34,0.93              tc ls 2 font 'Helvetica,26'
+set label 12 'F_2'         at screen 0.79,0.93              tc ls 2 font 'Helvetica,26'
+set label 13 'ethylene'    at screen 0.34,0.62              tc ls 2 font 'Helvetica,26'
+set label 14 'N_2'         at screen 0.79,0.62              tc ls 2 font 'Helvetica,26'
+set label 15 'H_4'         at screen 0.34,0.31              tc ls 2 font 'Helvetica,26'
+set label 16 'H_8'         at screen 0.79,0.31              tc ls 2 font 'Helvetica,26'
+
+set format y "%.1f"
+
+
+set xrange[1:1e7]
+set xtics 10**2
+set yrange[0:0.70]
+set ytics 0.1
+nel=8
+nel=1
+plot '../HF_cc-pvdz/stat_ooCI.dat'   u ($3):($5/nel)  w lp ls 3  notitle, \
+     '../HF_cc-pvdz/stat_ooCIs.dat'  u ($3):($5/nel)  w lp ls 8  notitle, \
+     '../HF_cc-pvdz/stat_ooCIo.dat'  u ($3):($5/nel)  w lp ls 4  notitle
+unset ylabel
+unset label
+
+set xrange[1:1e10]
+set yrange[0:1.20]
+set ytics 0.2
+nel=14
+nel=1
+plot '../F2_cc-pvdz/stat_ooCI.dat'   u ($3):($5/nel)  w lp ls 3  notitle, \
+     '../F2_cc-pvdz/stat_ooCIs.dat'  u ($3):($5/nel)  w lp ls 8  notitle, \
+     '../F2_cc-pvdz/stat_ooCIo.dat'  u ($3):($5/nel)  w lp ls 4  notitle
+
+set xrange[1:1e11]
+#set xtics 10**3
+set yrange[0:1.20]
+set ytics 0.2
+set ylabel 'Distance error (Hartree)'
+nel=12
+nel=1
+plot '../ethylene_cc-pvdz/stat_ooCI.dat'   u ($3):($5/nel)  w lp ls 3  notitle, \
+     '../ethylene_cc-pvdz/stat_ooCIs.dat'  u ($3):($5/nel)  w lp ls 8  notitle, \
+     '../ethylene_cc-pvdz/stat_ooCIo.dat'  u ($3):($5/nel)  w lp ls 4  notitle
+unset ylabel
+
+set xrange[1:1e9]
+set yrange[0:1.40]
+set ytics 0.2
+nel=10
+nel=1
+plot '../N2_cc-pvdz/stat_ooCI.dat'   u ($3):($5/nel)  w lp ls 3  notitle, \
+     '../N2_cc-pvdz/stat_ooCIs.dat'  u ($3):($5/nel)  w lp ls 8  notitle, \
+     '../N2_cc-pvdz/stat_ooCIo.dat'  u ($3):($5/nel)  w lp ls 4  notitle
+
+set xrange[1:1e5]
+#set xtics 10**2
+set yrange[0:0.60]
+set ytics 0.1
+nel=4
+nel=1
+plot '../H4_cc-pvdz/stat_ooCI.dat'   u ($3):($5/nel)  w lp ls 3  notitle, \
+     '../H4_cc-pvdz/stat_ooCIs.dat'  u ($3):($5/nel)  w lp ls 8  notitle, \
+     '../H4_cc-pvdz/stat_ooCIo.dat'  u ($3):($5/nel)  w lp ls 4  notitle
+
+set xrange[1:1e9]
+#set xtics 10**3
+set yrange[0:1.20]
+set ytics 0.2
+nel=8
+nel=1
+plot '../H8_cc-pvdz/stat_ooCI.dat'   u ($3):($5/nel)  w lp ls 3  notitle, \
+     '../H8_cc-pvdz/stat_ooCIs.dat'  u ($3):($5/nel)  w lp ls 8  notitle, \
+     '../H8_cc-pvdz/stat_ooCIo.dat'  u ($3):($5/nel)  w lp ls 4  notitle
+
diff --git a/plot_all/plot_distance_opt.sh b/plot_all/plot_distance_opt.sh
new file mode 100755
index 0000000..232e9cc
--- /dev/null
+++ b/plot_all/plot_distance_opt.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_distance_opt.gnu
+epspdf plot_distance_opt.eps
+okular plot_distance_opt.pdf
diff --git a/plot_all/plot_pes_HF.gnu b/plot_all/plot_pes_HF.gnu
new file mode 100644
index 0000000..e4efc36
--- /dev/null
+++ b/plot_all/plot_pes_HF.gnu
@@ -0,0 +1,128 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 7.3,7.3 enhanced color \
+    font 'Helvetica,22' linewidth 2
+set output 'plot_pes_HF.eps'
+set encoding iso_8859_1
+
+#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
+
+if (!exists("MP_LEFT"))   MP_LEFT = 0.12
+if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.08
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.03
+if (!exists("MP_yGAP"))   MP_yGAP = 0.06
+
+set multiplot layout 2,3 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 2 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 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 8 dt 1 lw 2 linecolor rgb "medium-blue"
+
+#set label 1  'Distance (a_{0})'         at screen 0.46,0.03              tc ls 2 #font 'Verdana,20'
+#set label 2  'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
+
+set format y "%.1f"
+set xrange[0.5:6.0]
+set yrange[-100.40:-99.80]
+set ytics 0.1
+set ylabel 'Energy (Hartree)'
+
+plot '../HF_cc-pvdz/pes_rhf.dat'    w l ls 1 notitle, \
+     '../HF_cc-pvdz/pes_CISD.dat'   w l ls 3 notitle, \
+     '../HF_cc-pvdz/pes_CISDT.dat'  w l ls 3 notitle, \
+     '../HF_cc-pvdz/pes_s0.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvdz/pes_s2.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvdz/pes_s4.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvdz/pes_CIo1.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvdz/pes_CIo1.5.dat' w l ls 5 notitle, \
+     '../HF_cc-pvdz/pes_CIo2.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvdz/pes_CIo2.5.dat' w l ls 5 notitle, \
+     '../HF_cc-pvdz/pes_CIo3.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvdz/pes_fci.dat'    w l ls 2 notitle
+unset ylabel
+set format y ""
+
+plot '../HF_cc-pvtz/pes_rhf.dat'    w l ls 1 notitle, \
+     '../HF_cc-pvtz/pes_CISD.dat'   w l ls 3 notitle, \
+     '../HF_cc-pvtz/pes_CISDT.dat'  w l ls 3 notitle, \
+     '../HF_cc-pvtz/pes_s0.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvtz/pes_s2.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvtz/pes_s4.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvtz/pes_CIo1.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvtz/pes_CIo1.5.dat' w l ls 5 notitle, \
+     '../HF_cc-pvtz/pes_CIo2.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvtz/pes_CIo2.5.dat' w l ls 5 notitle, \
+     '../HF_cc-pvtz/pes_CIo3.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvtz/pes_fci.dat'    w l ls 2 notitle
+
+plot '../HF_cc-pvqz/pes_rhf.dat'    w l ls 1 notitle, \
+     '../HF_cc-pvqz/pes_CISD.dat'   w l ls 3 notitle, \
+     '../HF_cc-pvqz/pes_CISDT.dat'  w l ls 3 notitle, \
+     '../HF_cc-pvqz/pes_s0.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvqz/pes_s2.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvqz/pes_s4.dat'     w l ls 8 notitle, \
+     '../HF_cc-pvqz/pes_CIo1.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvqz/pes_CIo1.5.dat' w l ls 5 notitle, \
+     '../HF_cc-pvqz/pes_CIo2.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvqz/pes_CIo2.5.dat' w l ls 5 notitle, \
+     '../HF_cc-pvqz/pes_CIo3.dat'   w l ls 4 notitle, \
+     '../HF_cc-pvqz/pes_fci.dat'    w l ls 2 notitle
+
+set xrange[0.5:6.0]
+set yrange[0.0:0.35]
+set format y "%.2f"
+set ylabel 'Energy error (Hartree)'
+
+plot '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_rhf.dat'    using 1:($4-$2) w l ls 1 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CISD.dat'   using 1:($4-$2) w l ls 3 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CISDT.dat'  using 1:($4-$2) w l ls 3 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s0.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s2.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s4.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo1.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo3.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_fci.dat'    using 1:($4-$2) w l ls 2 notitle
+unset ylabel
+set format y ""
+
+set xlabel "Distance ({\305})"
+plot '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_rhf.dat'    using 1:($4-$2) w l ls 1 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CISD.dat'   using 1:($4-$2) w l ls 3 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CISDT.dat'  using 1:($4-$2) w l ls 3 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s0.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s2.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s4.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo1.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo3.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_fci.dat'    using 1:($4-$2) w l ls 2 notitle
+unset xlabel
+
+plot '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_rhf.dat'    using 1:($4-$2) w l ls 1 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CISD.dat'   using 1:($4-$2) w l ls 3 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CISDT.dat'  using 1:($4-$2) w l ls 3 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s0.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s2.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s4.dat'     using 1:($4-$2) w l ls 8 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo1.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo3.dat'   using 1:($4-$2) w l ls 4 notitle, \
+     '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_fci.dat'    using 1:($4-$2) w l ls 2 notitle
+
diff --git a/plot_all/plot_pes_HF.sh b/plot_all/plot_pes_HF.sh
new file mode 100755
index 0000000..28f4f91
--- /dev/null
+++ b/plot_all/plot_pes_HF.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+gnuplot plot_pes_HF.gnu
+epspdf plot_pes_HF.eps
+okular plot_pes_HF.pdf
diff --git a/plot_all/plot_pes_frac.gnu b/plot_all/plot_pes_frac.gnu
new file mode 100644
index 0000000..23e09d8
--- /dev/null
+++ b/plot_all/plot_pes_frac.gnu
@@ -0,0 +1,74 @@
+#!/bin/gnuplot
+
+#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
+#set output 'plot_pes.png'
+set terminal postscript eps size 5.3,7.3 enhanced color \
+    font 'Helvetica,22' linewidth 2
+set output 'plot_pes_frac.eps'
+
+#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 = 0.97
+if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.08
+if (!exists("MP_TOP"))    MP_TOP = 0.97
+if (!exists("MP_xGAP"))   MP_xGAP = 0.11
+if (!exists("MP_yGAP"))   MP_yGAP = 0.06
+
+set multiplot layout 3,2 rowsfirst \
+               margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
+
+set style line 1 dt 1 lw 2 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 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 8 dt 1 lw 2 linecolor rgb "medium-blue"
+
+set label 1  'Distance (a_{0})'         at screen 0.46,0.03              tc ls 2 #font 'Verdana,20'
+#set label 2  'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
+set label 11 'HF'          at screen 0.34,0.75              tc ls 2 font 'Helvetica,26'
+set label 12 'F_2'         at screen 0.79,0.75              tc ls 2 font 'Helvetica,26'
+set label 13 'ethylene'    at screen 0.34,0.43              tc ls 2 font 'Helvetica,26'
+set label 14 'N_2'         at screen 0.79,0.43              tc ls 2 font 'Helvetica,26'
+set label 15 'H_4'         at screen 0.34,0.13              tc ls 2 font 'Helvetica,26'
+set label 16 'H_8'         at screen 0.79,0.13              tc ls 2 font 'Helvetica,26'
+
+set format y "%.1f"
+
+set xrange[0.5:6.0]
+set yrange[0:1.0]
+set ytics 0.2
+plot '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_rhf.dat ../HF_cc-pvdz/pes_ooCIS.dat'  using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
+unset ylabel
+unset label
+
+set xrange[0.95:8.0]
+set yrange[0:1.0]
+set ytics 0.2
+plot '< paste ../F2_cc-pvdz/pes_fci.dat ../F2_cc-pvdz/pes_rhf.dat ../F2_cc-pvdz/pes_ooCIS.dat'  using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
+
+set xrange[1.5:16.0]
+set yrange[0:1.0]
+set ytics 0.2
+set ylabel  'Energy (Hartree)' 
+plot '< paste ../ethylene_cc-pvdz/pes_fci.dat ../ethylene_cc-pvdz/pes_rhf.dat ../ethylene_cc-pvdz/pes_ooCIS.dat'  using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
+
+unset ylabel
+set xrange[0.7:4.0]
+set yrange[0:1.0]
+set ytics 0.2
+plot '< paste ../N2_cc-pvdz/pes_fci.dat ../N2_cc-pvdz/pes_rhf.dat ../N2_cc-pvdz/pes_ooCIS.dat'  using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
+
+set xrange[1.0:10.0]
+set yrange[0:1.0]
+set ytics 0.2
+plot '< paste ../H4_cc-pvdz/pes_fci.dat ../H4_cc-pvdz/pes_rhf.dat ../H4_cc-pvdz/pes_ooCIS.dat'  using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
+
+set xrange[1.0:10.0]
+set yrange[0:1.0]
+plot '< paste ../H8_cc-pvdz/pes_fci.dat ../H8_cc-pvdz/pes_rhf.dat ../H8_cc-pvdz/pes_ooCIS.dat'  using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
+
+pause -1
diff --git a/plot_all/xe.gnu b/plot_all/xe.gnu
index 04b051e..b6258f0 100644
--- a/plot_all/xe.gnu
+++ b/plot_all/xe.gnu
@@ -27,11 +27,11 @@ 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_LEFT"))   MP_LEFT = 0.15
 if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
 if (!exists("MP_TOP"))    MP_TOP = 0.97
-if (!exists("MP_xGAP"))   MP_xGAP = 0.09
+if (!exists("MP_xGAP"))   MP_xGAP = 0.10
 if (!exists("MP_yGAP"))   MP_yGAP = 0.07
 
 set multiplot layout 3,2 rowsfirst \
diff --git a/plot_all/xe_opt.gnu b/plot_all/xe_opt.gnu
index e2fc28c..4d3ae19 100644
--- a/plot_all/xe_opt.gnu
+++ b/plot_all/xe_opt.gnu
@@ -27,11 +27,11 @@ 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_LEFT"))   MP_LEFT = 0.15
 if (!exists("MP_RIGHT"))  MP_RIGHT = 0.97
 if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
 if (!exists("MP_TOP"))    MP_TOP = 0.97
-if (!exists("MP_xGAP"))   MP_xGAP = 0.09
+if (!exists("MP_xGAP"))   MP_xGAP = 0.10
 if (!exists("MP_yGAP"))   MP_yGAP = 0.07
 
 set multiplot layout 3,2 rowsfirst \