diff --git a/Data/N2/${atom}2_${basis}_PBE_on_top_den.eps b/Data/N2/${atom}2_${basis}_PBE_on_top_den.eps
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index 0000000..e69de29
diff --git a/Data/N2/N2_dz_LDA.eps b/Data/N2/N2_dz_LDA.eps
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diff --git a/Data/N2/data_N2_avdz_cas66 b/Data/N2/data_N2_avdz_cas66
new file mode 100644
index 0000000..cbe6a2e
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+1.50  -0.0020       -109.14760963 -0.0031       -109.14761252 -0.0713835147 -0.0739618298 -0.0698343108 -0.0654596274
+1.55  -0.0022       -109.12484312 -0.0032       -109.12485763 -0.0709295868 -0.0732130732 -0.0684170482 -0.0640876217
+1.60  -0.0024       -109.10371524 -0.0035       -109.10370476 -0.0705211865 -0.0725547646 -0.0669727293 -0.0626892942
+1.65  -0.0019       -109.08439789 -0.0029       -109.08440242 -0.0701500653 -0.0719716141 -0.0654896761 -0.0612549281
+1.70  -0.0025       -109.06701989 -0.0037       -109.06704921 -0.0698088166 -0.0714501361 -0.0639707333 -0.0597885434
+1.75  -0.0024       -109.05167228 -0.0035       -109.05167897 -0.0694911556 -0.0709790830 -0.0624361024 -0.0583104331
+1.80  -0.0022       -109.03831449 -0.0033       -109.03832414 -0.0691918023 -0.0705493059 -0.0609212509 -0.0568550142
+1.85  -0.0042       -109.02693046 -0.0060       -109.02691940 -0.0689076485 -0.0701552180 -0.0594704769 -0.0554645632
+1.90  -0.0024       -109.01721362 -0.0037       -109.01722616 -0.0686377467 -0.0697943914 -0.0581258775 -0.0541787740
+1.95  -0.0026       -109.00922133 -0.0042       -109.00928598 -0.0683838100 -0.0694680739 -0.0569189977 -0.0530269578
+2.00  -0.0027       -109.00267675 -0.0041       -109.00270544 -0.0681492580 -0.0691794886 -0.0558658314 -0.0520235146
+2.05  -0.0027       -108.99735967 -0.0040       -108.99739794 -0.0679384715 -0.0689329182 -0.0549677924 -0.0511690081
+2.10  -0.0030       -108.99317112 -0.0044       -108.99317423 -0.0677559524 -0.0687326155 -0.0542156606 -0.0504540137
+2.15  -0.0029       -108.98975024 -0.0043       -108.98977747 -0.0676053386 -0.0685816116 -0.0535936926 -0.0498630856
+2.20  -0.0047       -108.98712514 -0.0065       -108.98718399 -0.0674899015 -0.0684819063 -0.0530840089 -0.0493788927
+2.25  -0.0044       -108.98494997 -0.0062       -108.98499487 -0.0674119440 -0.0684322931 -0.0526687578 -0.0489842795
+2.30  -0.0043       -108.98330878 -0.0061       -108.98327333 -0.0673727845 -0.0684268945 -0.0523322363 -0.0486642199
+2.35  -0.0038       -108.98185161 -0.0056       -108.98188988 -0.0673712244 -0.0684545648 -0.0520616243 -0.0484064652
+2.40  -0.0041       -108.98084925 -0.0058       -108.98082913 -0.0674022148 -0.0685031718 -0.0518491323 -0.0482033076
+2.45  -0.0032       -108.97983294 -0.0049       -108.97987597 -0.0674572216 -0.0685646289 -0.0516998843 -0.0480564031
+2.50  -0.0039       -108.97917604 -0.0058       -108.97919830 -0.0675262544 -0.0686348463 -0.0516655628 -0.0479831879
+2.55  -0.0034       -108.97848661 -0.0052       -108.97853163 -0.0673966830 -0.0685097856 -0.0514997455 -0.0478366410
+2.60  -0.0035       -108.97799140 -0.0053       -108.97802659 -0.0673690761 -0.0684822961 -0.0514208437 -0.0477500294
+2.65  -0.0038       -108.97753462 -0.0053       -108.97757353 -0.0673363285 -0.0684426742 -0.0513276300 -0.0476681515
+2.70  -0.0052       -108.97718804 -0.0071       -108.97732363 -0.0673750478 -0.0684633036 -0.0513447551 -0.0476464359
+2.75  -0.0036       -108.97695255 -0.0053       -108.97690831 -0.0672618428 -0.0683251107 -0.0512130634 -0.0475572747
+2.80  -0.0036       -108.97656228 -0.0053       -108.97659250 -0.0672344966 -0.0682649726 -0.0512041732 -0.0475346783
+2.85  -0.0047       -108.97640500 -0.0067       -108.97640332 -0.0671714554 -0.0681689603 -0.0511932110 -0.0475130222
+2.90  -0.0035       -108.97616737 -0.0050       -108.97618039 -0.0671174699 -0.0680867053 -0.0512212118 -0.0475155436
+2.95  -0.0037       -108.97589964 -0.0052       -108.97591480 -0.0669483425 -0.0678997901 -0.0511683951 -0.0474732659
+3.00  -0.0039       -108.97586909 -0.0055       -108.97581343 -0.0668180528 -0.0677614577 -0.0511768319 -0.0474557896
+#2 * N             -108.9739012                              -109.02698261 -109.02004929 -109.02337969 -109.02120186
+
diff --git a/Data/N2/data_N2_avdz_cas66_truncated b/Data/N2/data_N2_avdz_cas66_truncated
new file mode 100644
index 0000000..a2abd75
--- /dev/null
+++ b/Data/N2/data_N2_avdz_cas66_truncated
@@ -0,0 +1,50 @@
+0.90 -108.88467568152863 -0.1829276817 -0.2196405004 -0.1961007259 -0.1641796636
+0.95 -108.98773323027515 -0.1813304746 -0.2172356008 -0.1933950505 -0.1617484277
+1.00 -109.05044134313121 -0.1798110504 -0.2148554356 -0.1907155902 -0.1593369099
+1.05 -109.08389106903928 -0.1783710043 -0.2125310248 -0.1880843787 -0.1569652835
+1.10 -109.09638421022782 -0.1770122602 -0.2102864380 -0.1855173398 -0.1546475559
+1.15 -109.09412250131211 -0.1757381128 -0.2081397757 -0.1830230681 -0.1523896561
+1.20 -109.08172786487164 -0.1745509365 -0.2061056284 -0.1806079715 -0.1501958800
+1.25 -109.06263863333577 -0.1734543409 -0.2041950763 -0.1782717265 -0.1480633451
+1.30 -109.03940896574453 -0.1724515471 -0.2024171736 -0.1760097625 -0.1459856002
+1.35 -109.01393212819269 -0.1715446798 -0.2007783840 -0.1738119235 -0.1439516271
+1.40 -108.98760621520836 -0.1707344412 -0.1992831539 -0.1716624657 -0.1419462193
+1.45 -108.96145598927460 -0.1700189780 -0.1979330881 -0.1695397202 -0.1399500890
+1.50 -108.93622547116760 -0.1693935694 -0.1967267908 -0.1674172192 -0.1379411844
+1.55 -108.91244872435936 -0.1688498916 -0.1956592414 -0.1652657108 -0.1358967964
+1.60 -108.89050338674035 -0.1683760891 -0.1947215613 -0.1630581042 -0.1337980571 
+1.65 -108.87064969193690 -0.1679569463 -0.1939005523 -0.1607765835 -0.1316360428 
+1.70 -108.85305373877732 -0.1675753002 -0.1931796955 -0.1584221957 -0.1294193548
+1.75 -108.83779643391108 -0.1672148335 -0.1925415537 -0.1560229407 -0.1271796578
+1.80 -108.82487366017499 -0.1668626274 -0.1919694928 -0.1536344604 -0.1249704270
+1.85 -108.81419452832259 -0.1665122895 -0.1914516736 -0.1513317514 -0.1228584990 
+1.90 -108.80558801320238 -0.1661640921 -0.1909812447 -0.1491905384 -0.1209078949 
+1.95 -108.79882000167272 -0.1658235454 -0.1905560961 -0.1472699798 -0.1191661207
+2.00 -108.79362001020914 -0.1654987335 -0.1901771027 -0.1456019874 -0.1176565046
+2.05 -108.78970918121736 -0.1651975661 -0.1898458586 -0.1441908869 -0.1163791034
+2.10 -108.78682409511376 -0.1649261957 -0.1895634583 -0.1430204904 -0.1153173036
+2.15 -108.78473177254421 -0.1646884935 -0.1893295487 -0.1420626473 -0.1144450526
+2.20 -108.78323714496482 -0.1644863300 -0.1891425760 -0.1412853081 -0.1137335925
+2.25 -108.78218349919064 -0.1643196598 -0.1889989884 -0.1406570785 -0.1131551004
+2.30 -108.78144918494979 -0.1641868330 -0.1888936961 -0.1401503109 -0.1126852313
+2.35 -108.78094220716702 -0.1640847928 -0.1888205334 -0.1397417281 -0.1123034926
+2.40 -108.78059481909847 -0.1640094821 -0.1887734005 -0.1394129905 -0.1119937264
+2.45 -108.78035800436579 -0.1639564844 -0.1887470356 -0.1391502329 -0.1117435357
+2.50 -108.78019691686616 -0.1639214518 -0.1887370485 -0.1389437706 -0.1115438972
+2.55 -108.78008702693330 -0.1639005668 -0.1887393871 -0.1387873987 -0.1113880662 
+2.60 -108.78001148257144 -0.1638908194 -0.1887508070 -0.1386776480 -0.1112705418 
+2.65 -108.77995875753355 -0.1638894672 -0.1887676290 -0.1386113574 -0.1111854296
+2.70 -108.77992110293700 -0.1638943813 -0.1887870125 -0.1385829267 -0.1111261181
+2.75 -108.77989329341146 -0.1639033054 -0.1888062215 -0.1385826689 -0.1110859591
+2.80 -108.77987218399868 -0.1639145072 -0.1888236083 -0.1386019036 -0.1110606764
+2.85 -108.77985549900298 -0.1639260903 -0.1888383180 -0.1386328630 -0.1110468130
+2.90 -108.77984217502079 -0.1639369380 -0.1888503194 -0.1386739729 -0.1110434016
+2.95 -108.77983129121317 -0.1638151190 -0.1887307412 -0.1385946600 -0.1109812253
+3.00 -108.77982246105964 -0.1637489927 -0.1886667388 -0.1385829260 -0.1109577046
+3.20 -108.77980306993300 -0.1635342439 -0.1884740818 -0.1386912588 -0.1109559604
+3.40 -108.77979967575540 -0.1630640011 -0.1880426580 -0.1385394006 -0.1108086853
+3.60 -108.77979869006874 -0.1625420480 -0.1875544120 -0.1381175884 -0.1105524426
+3.80 -108.77979193336439 -0.1622063996 -0.1872385163 -0.1377881935 -0.1103711402
+4.00 -108.77978021710464 -0.1621898820 -0.1872294980 -0.1377674849 -0.1103572184
+#2N  -108.77974145822795 -0.1343596372 -0.1413059648 -0.1277019836 -0.1102129462
+
diff --git a/Data/N2/data_N2_avtz_cas66 b/Data/N2/data_N2_avtz_cas66
new file mode 100644
index 0000000..75c1706
--- /dev/null
+++ b/Data/N2/data_N2_avtz_cas66
@@ -0,0 +1,53 @@
+#R    PT2             ExFCI         PT2          ExFCI         LDA            PBE          PBEontop     PBEontop-total den
+0.75 -0.0014       -108.53459535 -0.0019       -108.53460076 -0.0449430655 -0.0474046293 -0.0507757924 -0.0493555207
+0.80 -0.0016       -108.84331347 -0.0023       -108.84331774 -0.0432566301 -0.0448494764 -0.0484067296 -0.0471107305
+0.85 -0.0018       -109.05628621 -0.0025       -109.05625910 -0.0417695595 -0.0426045220 -0.0463028872 -0.0451074145
+0.90 -0.0019       -109.19918120 -0.0026       -109.19915137 -0.0404659821 -0.0406482125 -0.0444455486 -0.0433302349
+0.95 -0.0020       -109.29095139 -0.0029       -109.29094214 -0.0393267911 -0.0389535449 -0.0428110236 -0.0417588843
+1.00 -0.0021       -109.34567037 -0.0030       -109.34562779 -0.0383325974 -0.0374921048 -0.0413740295 -0.0403711409
+1.05 -0.0025       -109.37357731 -0.0035       -109.37354247 -0.0374653656 -0.0362361533 -0.0401094319 -0.0391445305
+1.10 -0.0071       -109.38241439 -0.0092       -109.38253277 -0.0367090363 -0.0351593733 -0.0389931127 -0.0380572063
+1.15 -0.0026       -109.37777274 -0.0037       -109.37778038 -0.0360500383 -0.0342379637 -0.0380021894 -0.0370881786
+1.20 -0.0027       -109.36404978 -0.0037       -109.36404495 -0.0354767109 -0.0334505107 -0.0371163148 -0.0362186639
+1.25 -0.0029       -109.34438930 -0.0041       -109.34435136 -0.0349786086 -0.0327780428 -0.0363156760 -0.0354301252
+1.30 -0.0029       -109.32105758 -0.0040       -109.32101825 -0.0345460575 -0.0322036995 -0.0355815361 -0.0347048702
+1.35 -0.0031       -109.29578120 -0.0044       -109.29578721 -0.0341703192 -0.0317129451 -0.0348961610 -0.0340260131
+1.40 -0.0036       -109.26988028 -0.0051       -109.26983824 -0.0338435890 -0.0312933378 -0.0342427110 -0.0333774129
+1.45 -0.0036       -109.24422429 -0.0049       -109.24419033 -0.0335593526 -0.0309347162 -0.0336056112 -0.0327440731
+1.50 -0.0042       -109.21944030 -0.0057       -109.21944737 -0.0333122252 -0.0306287897 -0.0329707698 -0.0321123908
+1.55 -0.0044       -109.19598586 -0.0060       -109.19596161 -0.0330978723 -0.0303689229 -0.0323262086 -0.0314708118
+1.60 -0.0048       -109.17415727 -0.0065       -109.17416731 -0.0329128491 -0.0301498823 -0.0316633162 -0.0308110915
+1.65 -0.0051       -109.15424502 -0.0069       -109.15422197 -0.0327542440 -0.0299673052 -0.0309785785 -0.0301300150
+1.70 -0.0054       -109.13586583 -0.0073       -109.13598682 -0.0326195079 -0.0298175962 -0.0302754012 -0.0294311868
+1.75 -0.0054       -109.11979424 -0.0074       -109.11983961 -0.0325061147 -0.0296974278 -0.0295653513 -0.0287262214
+1.80 -0.0057       -109.10561946 -0.0077       -109.10566657 -0.0324120805 -0.0296044913 -0.0288665076 -0.0280330672
+1.85 -0.0057       -109.09344160 -0.0076       -109.09340497 -0.0323363804 -0.0295380067 -0.0282003184 -0.0273728746
+1.90 -0.0081       -109.08310604 -0.0108       -109.08303822 -0.0322798218 -0.0295000990 -0.0275867519 -0.0267652186
+1.95 -0.0083       -109.07427259 -0.0110       -109.07430377 -0.0322464851 -0.0294983689 -0.0270401740 -0.0262240662
+2.00 -0.0085       -109.06712882 -0.0113       -109.06701825 -0.0322469851 -0.0295513117 -0.0265690685 -0.0257575035
+2.05 -0.0081       -109.06106635 -0.0107       -109.06119831 -0.0323076207 -0.0296869321 -0.0261803482 -0.0253715232
+2.10 -0.0089       -109.05628605 -0.0116       -109.05632740 -0.0324688601 -0.0298684302 -0.0259718073 -0.0251221158
+2.15 -0.0088       -109.05225671 -0.0116       -109.05236507 -0.0323179080 -0.0297217920 -0.0256400080 -0.0248099254
+2.20 -0.0084       -109.04932619 -0.0113       -109.04926165 -0.0322774242 -0.0297032743 -0.0254105597 -0.0245794748
+2.25 -0.0085       -109.04682084 -0.0115       -109.04681352 -0.0322154482 -0.0296389901 -0.0252266456 -0.0243952854
+2.30 -0.0078       -109.04470892 -0.0103       -109.04473382 -0.0322607649 -0.0296677583 -0.0251454259 -0.0242828850
+2.35 -0.0079       -109.04299500 -0.0108       -109.04314177 -0.0321444253 -0.0295317810 -0.0249975448 -0.0241370144
+2.40 -0.0070       -109.04167633 -0.0100       -109.04187480 -0.0319952836 -0.0293859779 -0.0247812563 -0.0239698424
+2.45 -0.0075       -109.04081595 -0.0100       -109.04067372 -0.0319976979 -0.0294015528 -0.0247118416 -0.0238929881
+2.50 -0.0070       -109.03976479 -0.0094       -109.03975396 -0.0319794046 -0.0293751921 -0.0246603749 -0.0238340392
+2.55 -0.0074       -109.03890959 -0.0099       -109.03905998 -0.0318209568 -0.0292023620 -0.0245385173 -0.0237397961
+2.60 -0.0103       -109.03834319 -0.0135       -109.03839627 -0.0318206285 -0.0292065838 -0.0244942071 -0.0236953340
+2.65 -0.0102       -109.03810252 -0.0133       -109.03796075 -0.0318215597 -0.0292113627 -0.0244581979 -0.0236591310
+2.70 -0.0097       -109.03737461 -0.0126       -109.03748304 -0.0318238211 -0.0292168965 -0.0244291640 -0.0236298602
+2.75 -0.0095       -109.03704306 -0.0124       -109.03719247 -0.0318271053 -0.0292229457 -0.0244058223 -0.0236062500
+2.80 -0.0087       -109.03701992 -0.0114       -109.03696038 -0.0318313556 -0.0292295332 -0.0243872900 -0.0235874194
+2.85 -0.0092       -109.03669821 -0.0120       -109.03668933 -0.0318363663 -0.0292365189 -0.0243727172 -0.0235725260
+2.90 -0.0091       -109.03639470 -0.0120       -109.03640351 -0.0318420452 -0.0292438503 -0.0243614688 -0.0235609386
+2.95 -0.0089       -109.03633361 -0.0117       -109.03631287 -0.0318480513 -0.0292512315 -0.0243528127 -0.0235519369
+3.00 -0.0085       -109.03597319 -0.0112       -109.03604843 -0.0318544474 -0.0292587503 -0.0243464227 -0.0235451948
+3.20 -0.0111       -109.03548140 -0.0146       -109.03552307 -0.0318805181 -0.0292875220 -0.0243352762 -0.0235326816
+3.40 -0.0079       -109.03521609 -0.0105       -109.03519667 -0.0319036036 -0.0293113326 -0.0243358694 -0.0235321180
+3.60 -0.0066       -109.03495810 -0.0089       -109.03494743 -0.0319213669 -0.0293288311 -0.0243398045 -0.0235351910
+3.80 -0.0067       -109.03484775 -0.0090       -109.03476633 -0.0319338567 -0.0293406199 -0.0243438127 -0.0235386220
+4.00 -0.0067       -109.03471243 -0.0089       -109.03466495 -0.0319422905 -0.0293482949 -0.0243470179 -0.0235414649
+#                                              -109.03390852 -109.16828545 -109.1753320  -109.16173342 -109.14432068
diff --git a/Data/N2/exact-N2 b/Data/N2/exact-N2
new file mode 100644
index 0000000..80ee1dc
--- /dev/null
+++ b/Data/N2/exact-N2
@@ -0,0 +1,11 @@
+  1.60   -109.1967
+  1.75   -109.4116
+  1.90   -109.5060
+  2.075  -109.5340
+  2.25   -109.5156
+  2.75   -109.3875
+  3.50   -109.2457
+  4.00   -109.2051
+  5.00   -109.1781
+  7.00   -109.1704
+  10.00  -109.1698
diff --git a/Data/N2/plot.plt b/Data/N2/plot.plt
new file mode 100644
index 0000000..145ed7d
--- /dev/null
+++ b/Data/N2/plot.plt
@@ -0,0 +1,8 @@
+
+set yrange [:0.1]
+plot "data_N2_avdz_cas66" u 1:($3 - -108.9739012) w l lw 3 title "FCI dz", "" u 1:($3+$9 --109.02120186 ) w l lw 3 title "FCI dz +PBE on top / density" 
+replot "data_N2_avtz_cas66" u 1:($3 - -109.03390852) w l lw 3 title "FCI tz", "" u 1:($3+$9 --109.057425162 ) w l lw 3 title "FCI+PBE tz on top / density" , 'exact-N2' u ($1 * 0.529177):($2 - -109.1698) w l lw 3 smooth csplines title "Exact spline", 'exact-N2' u ($1 * 0.529177):($2 - -109.1698) w p ps 0.5  notitle 
+set term eps 
+set output "N2_tz_PBE_on_top_den_recap.eps"
+replot
+
diff --git a/Data/N2/plot_data.sh b/Data/N2/plot_data.sh
new file mode 100755
index 0000000..793eab1
--- /dev/null
+++ b/Data/N2/plot_data.sh
@@ -0,0 +1,51 @@
+#!/bin/bash
+
+basis=dz
+atom=N
+
+ FCI=-108.9739012
+ FCI_LDA=-109.02698261
+ FCI_PBE=-109.02004929
+ FCI_PBEont=-109.02337969
+ FCI_PBEontden=-109.02120186
+
+#FCI=-109.03390852
+#FCI_LDA=-109.05776664519999
+#FCI_PBE=-109.0534328248
+#FCI_PBEont=-109.05786915259999
+#FCI_PBEontden=-109.057425162
+
+ exact=-109.1698
+
+
+cat <<EOF > plot.plt
+plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI  w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA", $FCI_LDA   w l lw 3 title "2*(FCI ${atom} + LDA)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
+set term eps 
+set output "${atom}2_${basis}_LDA.eps"
+replot
+
+plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE", $FCI_PBE  w l lw 3 title "2*(FCI ${atom} + PBE)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
+set term eps 
+set output "${atom}2_${basis}_PBE.eps"
+replot
+
+plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top", $FCI_PBEont w l lw 3 title "2*(FCI ${atom} + PBE on top)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
+set term eps 
+set output "${atom}2_${basis}_PBE_on_top.eps"
+replot
+
+
+plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top / density", $FCI_PBEontden  w l lw 3 title "2*(FCI ${atom} + PBE on top / density)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
+set term eps 
+set output "${atom}2_${basis}_PBE_on_top_den.eps"
+replot
+
+set yrange [:0.1]
+plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI+PBE on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5  notitle 
+set term eps 
+set output "${atom}2_${basis}_PBE_on_top_den_vs_exact.eps"
+replot
+
+EOF
+
+gnuplot plot.plt
diff --git a/Data/N2/plot_data_mix.sh b/Data/N2/plot_data_mix.sh
new file mode 100755
index 0000000..a074bee
--- /dev/null
+++ b/Data/N2/plot_data_mix.sh
@@ -0,0 +1,34 @@
+#!/bin/bash
+
+basis=DZ
+atom=N
+
+cat <<EOF > plot_truncated.plt
+#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS ${atom} + LDA)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA", -109.02698261 w l lw 3 title "2*(FCI ${atom} + LDA)"
+plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA"
+set term eps 
+set output "${atom}2_${basis}_LDA_tot.eps"
+replot
+
+#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS ${atom} + PBE)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE", -109.02004929 w l lw 3 title "2*(FCI ${atom} + PBE)"
+plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE",  "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE"
+set term eps 
+set output "${atom}2_${basis}_PBE_tot.eps"
+replot
+
+#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top", -109.02337969 w l lw 3 title "2*(FCI ${atom} + PBE on top)"
+plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top"
+set term eps 
+set output "${atom}2_${basis}_PBE_on_top_tot.eps"
+replot
+
+
+#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top", -109.02120186 w l lw 3 title "2*(FCI ${atom} + PBE on top)"
+plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top",  "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI",  "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top"
+set term eps 
+set output "${atom}2_${basis}_PBE_on_top_den_tot.eps"
+replot
+
+EOF
+
+gnuplot plot_truncated.plt
diff --git a/Data/N2/plot_data_recap.sh b/Data/N2/plot_data_recap.sh
new file mode 100755
index 0000000..56fc9a3
--- /dev/null
+++ b/Data/N2/plot_data_recap.sh
@@ -0,0 +1,30 @@
+basis=dz
+atom=N
+
+ FCI=-108.9739012
+ FCI_LDA=-109.02698261
+ FCI_PBE=-109.02004929
+ FCI_PBEont=-109.02337969
+ FCI_PBEontden=-109.02120186
+
+ tFCI=-109.03390852
+ tFCI_LDA=-109.05776664519999
+ tFCI_PBE=-109.0534328248
+ tFCI_PBEont=-109.05786915259999
+ tFCI_PBEontden=-109.057425162
+
+ exact=-109.1698
+
+
+cat <<EOF > plot.plt
+
+set yrange [:0.1]
+plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI dz", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI dz +PBE on top / density" 
+replot "data_${atom}2_avtz_cas66" u 1:(\$3 - $tFCI) w l lw 3 title "FCI tz", "" u 1:(\$3+\$9 -$tFCI_PBEontden ) w l lw 3 title "FCI+PBE tz on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5  notitle 
+set term eps 
+set output "${atom}2_tz_PBE_on_top_den_recap.eps"
+replot
+
+EOF
+
+gnuplot plot.plt
diff --git a/Data/N2/plot_data_truncated.sh b/Data/N2/plot_data_truncated.sh
new file mode 100755
index 0000000..7058077
--- /dev/null
+++ b/Data/N2/plot_data_truncated.sh
@@ -0,0 +1,30 @@
+#!/bin/bash
+
+basis=DZ
+atom=N
+
+cat <<EOF > plot_truncated.plt
+plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS ${atom} + LDA)"
+set term eps 
+set output "${atom}2_${basis}_LDA_truncated.eps"
+replot
+
+plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS ${atom} + PBE)"
+set term eps 
+set output "${atom}2_${basis}_PBE_truncated.eps"
+replot
+
+plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS ${atom} + PBE on top)"
+set term eps 
+set output "${atom}2_${basis}_PBE_on_top_truncated.eps"
+replot
+
+
+plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS ${atom} + PBE on top)"
+set term eps 
+set output "${atom}2_${basis}_PBE_on_top_den_truncated.eps"
+replot
+
+EOF
+
+gnuplot plot_truncated.plt
diff --git a/Data/N2/plot_truncated.plt b/Data/N2/plot_truncated.plt
new file mode 100644
index 0000000..badd593
--- /dev/null
+++ b/Data/N2/plot_truncated.plt
@@ -0,0 +1,25 @@
+#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS N + LDA)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$6) w l lw 3 title "FCI+LDA", -109.02698261 w l lw 3 title "2*(FCI N + LDA)"
+plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$3) w l lw 3 title "CAS+LDA", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$6) w l lw 3 title "FCI+LDA"
+set term eps 
+set output "N2_DZ_LDA_tot.eps"
+replot
+
+#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS N + PBE)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$7) w l lw 3 title "FCI+PBE", -109.02004929 w l lw 3 title "2*(FCI N + PBE)"
+plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$4) w l lw 3 title "CAS+PBE",  "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$7) w l lw 3 title "FCI+PBE"
+set term eps 
+set output "N2_DZ_PBE_tot.eps"
+replot
+
+#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS N + PBE on top)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$8) w l lw 3 title "FCI+PBE on top", -109.02337969 w l lw 3 title "2*(FCI N + PBE on top)"
+plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$5) w l lw 3 title "CAS+PBE on top", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$8) w l lw 3 title "FCI+PBE on top"
+set term eps 
+set output "N2_DZ_PBE_on_top_tot.eps"
+replot
+
+
+#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS N + PBE on top)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$9) w l lw 3 title "FCI+PBE on top", -109.02120186 w l lw 3 title "2*(FCI N + PBE on top)"
+plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$6) w l lw 3 title "CAS+PBE on top",  "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI",  "" u 1:($3+$9) w l lw 3 title "FCI+PBE on top"
+set term eps 
+set output "N2_DZ_PBE_on_top_den_tot.eps"
+replot
+
diff --git a/Data/N2/pouet b/Data/N2/pouet
new file mode 100644
index 0000000..c7c0a70
--- /dev/null
+++ b/Data/N2/pouet
@@ -0,0 +1,52 @@
+0.75 -0.0014       -108.53459535 -0.0019       -108.53460076
+0.80 -0.0016       -108.84331347 -0.0023       -108.84331774
+0.85 -0.0018       -109.05628621 -0.0025       -109.05625910
+0.90 -0.0019       -109.19918120 -0.0026       -109.19915137
+0.95 -0.0020       -109.29095139 -0.0029       -109.29094214
+1.00 -0.0021       -109.34567037 -0.0030       -109.34562779
+1.05 -0.0025       -109.37357731 -0.0035       -109.37354247
+1.10 -0.0071       -109.38241439 -0.0092       -109.38253277
+1.15 -0.0026       -109.37777274 -0.0037       -109.37778038
+1.20 -0.0027       -109.36404978 -0.0037       -109.36404495
+1.25 -0.0029       -109.34438930 -0.0041       -109.34435136
+1.30 -0.0029       -109.32105758 -0.0040       -109.32101825
+1.35 -0.0031       -109.29578120 -0.0044       -109.29578721
+1.40 -0.0036       -109.26988028 -0.0051       -109.26983824
+1.45 -0.0036       -109.24422429 -0.0049       -109.24419033
+1.50 -0.0042       -109.21944030 -0.0057       -109.21944737
+1.55 -0.0044       -109.19598586 -0.0060       -109.19596161
+1.60 -0.0048       -109.17415727 -0.0065       -109.17416731
+1.65 -0.0051       -109.15424502 -0.0069       -109.15422197
+1.70 -0.0054       -109.13586583 -0.0073       -109.13598682
+1.75 -0.0054       -109.11979424 -0.0074       -109.11983961
+1.80 -0.0057       -109.10561946 -0.0077       -109.10566657
+1.85 -0.0057       -109.09344160 -0.0076       -109.09340497
+1.90 -0.0081       -109.08310604 -0.0108       -109.08303822
+1.95 -0.0083       -109.07427259 -0.0110       -109.07430377
+2.00 -0.0085       -109.06712882 -0.0113       -109.06701825
+2.05 -0.0081       -109.06106635 -0.0107       -109.06119831
+2.10 -0.0089       -109.05628605 -0.0116       -109.05632740
+2.15 -0.0088       -109.05225671 -0.0116       -109.05236507
+2.20 -0.0084       -109.04932619 -0.0113       -109.04926165
+2.25 -0.0085       -109.04682084 -0.0115       -109.04681352
+2.30 -0.0078       -109.04470892 -0.0103       -109.04473382
+2.35 -0.0079       -109.04299500 -0.0108       -109.04314177
+2.40 -0.0070       -109.04167633 -0.0100       -109.04187480
+2.45 -0.0075       -109.04081595 -0.0100       -109.04067372
+2.50 -0.0070       -109.03976479 -0.0094       -109.03975396
+2.55 -0.0074       -109.03890959 -0.0099       -109.03905998
+2.60 -0.0103       -109.03834319 -0.0135       -109.03839627
+2.65 -0.0102       -109.03810252 -0.0133       -109.03796075
+2.70 -0.0097       -109.03737461 -0.0126       -109.03748304
+2.75 -0.0095       -109.03704306 -0.0124       -109.03719247
+2.80 -0.0087       -109.03701992 -0.0114       -109.03696038
+2.85 -0.0092       -109.03669821 -0.0120       -109.03668933
+2.90 -0.0091       -109.03639470 -0.0120       -109.03640351
+2.95 -0.0089       -109.03633361 -0.0117       -109.03631287
+3.00 -0.0085       -109.03597319 -0.0112       -109.03604843
+3.20 -0.0111       -109.03548140 -0.0146       -109.03552307
+3.40 -0.0079       -109.03521609 -0.0105       -109.03519667
+3.60 -0.0066       -109.03495810 -0.0089       -109.03494743
+3.80 -0.0067       -109.03484775 -0.0090       -109.03476633
+4.00 -0.0067       -109.03471243 -0.0089       -109.03466495
+