diff --git a/Data_DFT/VDZ/G2_cc-pvdz.dat b/Data_DFT/VDZ/G2_cc-pvdz.dat
deleted file mode 100644
index 8d8f26b..0000000
--- a/Data_DFT/VDZ/G2_cc-pvdz.dat
+++ /dev/null
@@ -1,67 +0,0 @@
-Be        -14.61741101
-BeH       -15.18923334
-C         -37.76050114
-C2H2      -77.1109468
-C2H4      -78.35649991
-C2H6      -79.5834817
-CH        -38.38025056
-CH2_1A1   -39.02292896
-CH2_3B1   -39.04192746
-CH3       -39.71633284
-CH3Cl     -499.44091892
-CH4       -40.38755496
-CN        -92.49316793
-CO        -113.05534345
-CO2       -188.149784
-CS        -435.60599183
-Cl        -459.59921683
-Cl2       -919.26412521
-ClF       -559.19444863
-ClO       -534.57426372
-F         -99.52770333
-F2        -199.09818574
-H         -0.4992784
-H2CO      -114.22021595
-H2O       -76.24165057
-H2O2      -151.19382739
-H2S       -398.8641923
-H3COH     -115.42044081
-H3CSH     -438.05482386
-HCN       -93.19016189
-HCO       -113.57564188
-HCl       -460.25501712
-HF        -100.22866223
-HOCl      -535.22969696
-Li        -7.43263686
-Li2       -14.90139263
-LiF       -107.15596609
-LiH       -8.01472826
-N         -54.47835898
-N2        -109.27677437
-N2H4      -111.56718685
-NH        -55.09157748
-NH2       -55.73304031
-NH3       -56.4026668
-NO        -129.59990735
-Na        -161.85420851
-Na2       -323.73377653
-NaCl      -621.59018413
-O         -74.90996889
-O2        -149.98775604
-OH        -75.55967664
-P         -340.79165231
-P2        -681.72627866
-PH2       -342.00929124
-PH3       -342.63840859
-S         -397.60087998
-S2        -795.33180604
-SO        -472.6631306
-SO2       -547.72059833
-Si        -288.91550937
-Si2       -577.92881827
-Si2H6     -581.6110694
-SiH2_1A1  -290.13799899
-SiH2_3B1  -290.10837062
-SiH3      -290.74828195
-SiH4      -291.39324391
-SiO       -364.08184458
diff --git a/Data_DFT/VDZ/data.py b/Data_DFT/VDZ/data.py
deleted file mode 100755
index 695e5a1..0000000
--- a/Data_DFT/VDZ/data.py
+++ /dev/null
@@ -1,52 +0,0 @@
-import sys
-import os
-
-
-system = []
-ev = []
-hf_lda = []
-val_lda = []
-basis=sys.argv[1]
-func=sys.argv[2]
-print basis
-print func 
-
-
-filepath = 'G2_cc-p'+basis+'.dat'
-
-with open(filepath, "r") as fp:
-   cipsi = []
-   for line in fp:
-     a=line.split()
-     cipsi.append(line.split())
-     system.append(a[0])
-     ev.append(a[1])
-
-
-#print cipsi
-
-filepath = 'data_HF_'+basis+'_'+func
-with open(filepath, "r") as fp2:
-   for line in fp2:
-     a=line.split()
- #   print a[0], a[1]
-     hf_lda.append(a[1])
-     val_lda.append(a[2])
-
-file_pbe = open("G2_CIPSI_"+basis+"_"+func+"_full.dat","w+")
-count=0
-for e in ev:
-  file_pbe.write(system[count] +'  '+str(float(e)+float(hf_lda[count]))+'\n')
-  count += 1
-
-
-file_pbe_val = open("G2_CIPSI_"+basis+"_"+func+"_valence.dat","w+")
-count=0
-for e in ev:
-  if (count==1):
-   print float(e), float(val_lda[count]) , float(hf_lda[count])
-
-  file_pbe_val.write(system[count] +'  '+''+str(float(e)+float(val_lda[count]))+'\n')
-  count += 1
-
-
diff --git a/Data_DFT/VDZ/data_G2_VDZ.tar b/Data_DFT/VDZ/data_G2_VDZ.tar
deleted file mode 100644
index bdd8115..0000000
Binary files a/Data_DFT/VDZ/data_G2_VDZ.tar and /dev/null differ
diff --git a/Data_DFT/VDZ/data_HF_HF_vdz_lda b/Data_DFT/VDZ/data_HF_HF_vdz_lda
deleted file mode 100644
index b2a2d18..0000000
--- a/Data_DFT/VDZ/data_HF_HF_vdz_lda
+++ /dev/null
@@ -1,67 +0,0 @@
-Be   -0.0411296147 -0.0411296147
-BeH   -0.0451441252 -0.0451441252
-C   -0.0596400948 -0.0184012347
-C2H2   -0.1447817337 -0.0651743446
-C2H4   -0.1515731844 -0.0721311418
-C2H6   -0.1595428512 -0.0805025436
-CH   -0.0671160495 -0.0266920741
-CH2_1A1   -0.0735597279 -0.0336463694
-CH2_3B1   -0.0696339082 -0.0294240052
-CH3   -0.0772677086 -0.0375826076
-CH3Cl   -0.4080288503 -0.1019154791
-CH4   -0.0830680154 -0.0437240875
-CN   -0.1479302840 -0.0666673607
-CO   -0.1654829576 -0.0836617340
-CO2   -0.2672658812 -0.1447751438
-CS   -0.3749338690 -0.0712309119
-Cl   -0.3251401441 -0.0579341919
-Cl2   -0.6572320559 -0.1235430253
-ClF   -0.4442213800 -0.1357732995
-ClO   -0.4251254480 -0.1167277281
-F   -0.1125623911 -0.0705424450
-F2   -0.2300211428 -0.1463774305
-H   -0.0000000000 -0.0000000000
-H2CO   -0.1747753150 -0.0937334891
-H2O   -0.1083988800 -0.0670373189
-H2O2   -0.2069328805 -0.1240478168
-H2S   -0.3142377199 -0.0518462560
-H3COH   -0.1840452661 -0.1032589363
-H3CSH   -0.3917753109 -0.0895978024
-HCN   -0.1544689864 -0.0737216703
-HCO   -0.1692308981 -0.0878105805
-HCl   -0.3310620982 -0.0647750366
-HF   -0.1214944464 -0.0797074850
-HOCl   -0.4319445784 -0.1238931219
-Li   -0.0364597210 -0.0364597210
-Li2   -0.0747509926 -0.0747509926
-LiF   -0.1607048997 -0.1190036140
-LiH   -0.0419158010 -0.0419158010
-N   -0.0701772296 -0.0279005475
-N2   -0.1639810932 -0.0819762541
-N2H4   -0.1829082477 -0.1016029460
-NH   -0.0799415810 -0.0384683605
-NH2   -0.0882673004 -0.0473976505
-NH3   -0.0952998140 -0.0548064218
-NO   -0.1782463527 -0.0956457898
-Na   -0.2474187269 -0.2051697332
-Na2   -0.4956378399 -0.4111215906
-NaCl   -0.5829837698 -0.2742975574
-O   -0.0913871825 -0.0491459648
-O2   -0.1924176938 -0.1090823088
-OH   -0.1006544432 -0.0589923485
-P   -0.2820743418 -0.0205650148
-P2   -0.5839018172 -0.0636160844
-PH2   -0.2943332032 -0.0347956376
-PH3   -0.2988649082 -0.0402019525
-S   -0.3030748271 -0.0387466997
-S2   -0.6162627517 -0.0890613638
-SO   -0.4046869780 -0.0999633931
-SO2   -0.5089885605 -0.1647543041
-Si   -0.2715108970 -0.0131871204
-Si2   -0.5496120428 -0.0346757788
-Si2H6   -0.5729572730 -0.0614341614
-SiH2_1A1   -0.2813156033 -0.0244873359
-SiH2_3B1   -0.2779177055 -0.0207916521
-SiH3   -0.2835624081 -0.0271871130
-SiH4   -0.2881695092 -0.0326142491
-SiO   -0.3779451953 -0.0792091902
diff --git a/Data_DFT/VDZ/data_HF_HF_vdz_pbe b/Data_DFT/VDZ/data_HF_HF_vdz_pbe
deleted file mode 100644
index d15d330..0000000
--- a/Data_DFT/VDZ/data_HF_HF_vdz_pbe
+++ /dev/null
@@ -1,67 +0,0 @@
-Be   -0.0373495477 -0.0373495477
-BeH   -0.0410398794 -0.0410398794
-C   -0.0555290731 -0.0154408225
-C2H2   -0.1447925245 -0.0669924106
-C2H4   -0.1510349742 -0.0734724883
-C2H6   -0.1585919238 -0.0813497200
-CH   -0.0646399153 -0.0253304918
-CH2_1A1   -0.0722619060 -0.0333881136
-CH2_3B1   -0.0670491377 -0.0277478656
-CH3   -0.0759321275 -0.0371462750
-CH3Cl   -0.4726096803 -0.1020216680
-CH4   -0.0824324070 -0.0439200386
-CN   -0.1499744384 -0.0702551584
-CO   -0.1727132077 -0.0920536901
-CO2   -0.2831798269 -0.1617007405
-CS   -0.4331179893 -0.0705382416
-Cl   -0.3885209080 -0.0560078690
-Cl2   -0.7877610960 -0.1232277759
-ClF   -0.5214645516 -0.1477711013
-ClO   -0.4962237979 -0.1223708199
-F   -0.1223201578 -0.0803409126
-F2   -0.2529680136 -0.1694614161
-H   0.0000000000 0.0000000000
-H2CO   -0.1819762603 -0.1019335783
-H2O   -0.1152974795 -0.0740654004
-H2O2   -0.2203586491 -0.1376534302
-H2S   -0.3719357269 -0.0494508917
-H3COH   -0.1908266655 -0.1111056920
-H3CSH   -0.4493149640 -0.0880662669
-HCN   -0.1578508105 -0.0783300292
-HCO   -0.1756429568 -0.0953669281
-HCl   -0.3959011132 -0.0641119269
-HF   -0.1336470934 -0.0921344789
-HOCl   -0.5040208114 -0.1306578285
-Li   -0.0330698783 -0.0330698783
-Li2   -0.0673834795 -0.0673834795
-LiF   -0.1679883749 -0.1266249177
-LiH   -0.0373492696 -0.0373492696
-N   -0.0668413608 -0.0241885639
-N2   -0.1710921935 -0.0898537334
-N2H4   -0.1884955750 -0.1080002646
-NH   -0.0792222505 -0.0378409105
-NH2   -0.0895302886 -0.0489495678
-NH3   -0.0979281464 -0.0577734460
-NO   -0.1874468696 -0.1053782271
-Na   -0.2785333652 -0.2497469381
-Na2   -0.5576190538 -0.4999158132
-NaCl   -0.6776462782 -0.3171044083
-O   -0.0939427872 -0.0513523073
-O2   -0.2036541788 -0.1205147083
-OH   -0.1056851725 -0.0640153074
-P   -0.3312195546 -0.0157751788
-P2   -0.6884171011 -0.0596039962
-PH2   -0.3449220669 -0.0309979028
-PH3   -0.3500038198 -0.0367002120
-S   -0.3584611023 -0.0345136614
-S2   -0.7317520168 -0.0851212092
-SO   -0.4686711709 -0.1042508438
-SO2   -0.5837590699 -0.1796219642
-Si   -0.3163287958 -0.0097428048
-Si2   -0.6401656905 -0.0283676496
-Si2H6   -0.6648773277 -0.0549189984
-SiH2_1A1   -0.3266167424 -0.0209847223
-SiH2_3B1   -0.3228937257 -0.0171203908
-SiH3   -0.3287847903 -0.0234316814
-SiH4   -0.3335155549 -0.0287299805
-SiO   -0.4312516982 -0.0837049300
diff --git a/Data_DFT/VDZ/data_HF_vdz_lda b/Data_DFT/VDZ/data_HF_vdz_lda
deleted file mode 100644
index e330292..0000000
--- a/Data_DFT/VDZ/data_HF_vdz_lda
+++ /dev/null
@@ -1,67 +0,0 @@
-Be   -0.0413555553 -0.0413555553
-BeH   -0.0450715267 -0.0450715267
-C   -0.0592792087 -0.0180083378
-C2H2   -0.1449180791 -0.0651380771
-C2H4   -0.1515329262 -0.0719449381
-C2H6   -0.1592542393 -0.0801077949
-CH   -0.0667177711 -0.0262489173
-CH2_1A1   -0.0731375221 -0.0331626930
-CH2_3B1   -0.0693864451 -0.0291099709
-CH3   -0.0769909209 -0.0372461192
-CH3Cl   -0.4076465841 -0.1014359907
-CH4   -0.0829234688 -0.0435162460
-CN   -0.1482234504 -0.0667344498
-CO   -0.1652377461 -0.0832971801
-CO2   -0.2667393303 -0.1440901646
-CS   -0.3748752194 -0.0709185056
-Cl   -0.3249909900 -0.0577433533
-Cl2   -0.6571361997 -0.1232789225
-ClF   -0.4439132344 -0.1353468097
-ClO   -0.4249115544 -0.1165253742
-F   -0.1122097368 -0.0701986995
-F2   -0.2296533557 -0.1460237938
-H   -0.0000000000 -0.0000000000
-H2CO   -0.1742517455 -0.0931022504
-H2O   -0.1079787167 -0.0666035234
-H2O2   -0.2063265295 -0.1234077508
-H2S   -0.3141595140 -0.0516409772
-H3COH   -0.1835031711 -0.1026400362
-H3CSH   -0.3914989945 -0.0891656881
-HCN   -0.1545933352 -0.0736946413
-HCO   -0.1687613810 -0.0872147497
-HCl   -0.3309217391 -0.0645763452
-HF   -0.1210498785 -0.0792717241
-HOCl   -0.4315679791 -0.1234105953
-Li   -0.0364583746 -0.0364583746
-Li2   -0.0747113216 -0.0747113216
-LiF   -0.1596837183 -0.1179897417
-LiH   -0.0417567097 -0.0417567097
-N   -0.0699503619 -0.0276706320
-N2   -0.1643643930 -0.0822389988
-N2H4   -0.1824616564 -0.1010800532
-NH   -0.0794970387 -0.0379865813
-NH2   -0.0878826265 -0.0469745210
-NH3   -0.0950227354 -0.0544874756
-NO   -0.1782315851 -0.0955539256
-Na   -0.2472982602 -0.2050504193
-Na2   -0.4953784815 -0.4108643291
-NaCl   -0.5824642429 -0.2736871719
-O   -0.0910211418 -0.0487674871
-O2   -0.1924195770 -0.1089633615
-OH   -0.1002089015 -0.0585369334
-P   -0.2822685834 -0.0206579469
-P2   -0.5842350980 -0.0632442548
-PH2   -0.2942371844 -0.0345305175
-PH3   -0.2988692845 -0.0400184346
-S   -0.3030215178 -0.0386080820
-S2   -0.6165677327 -0.0889189158
-SO   -0.4047209824 -0.0996930657
-SO2   -0.5087881982 -0.1641275653
-Si   -0.2714193934 -0.0129553063
-Si2   -0.5502559722 -0.0347346617
-Si2H6   -0.5725851485 -0.0607937946
-SiH2_1A1   -0.2812290458 -0.0242287170
-SiH2_3B1   -0.2781398444 -0.0208717503
-SiH3   -0.2836254848 -0.0270953465
-SiH4   -0.2881357171 -0.0324018306
-SiO   -0.3770358051 -0.0778867561
diff --git a/Data_DFT/VDZ/data_HF_vdz_pbe b/Data_DFT/VDZ/data_HF_vdz_pbe
deleted file mode 100644
index a1dda8b..0000000
--- a/Data_DFT/VDZ/data_HF_vdz_pbe
+++ /dev/null
@@ -1,67 +0,0 @@
-Be   -0.0375632495 -0.0375632495
-BeH   -0.0409372607 -0.0409372607
-C   -0.0550940193 -0.0149737713
-C2H2   -0.1449493476 -0.0670607589
-C2H4   -0.1509619815 -0.0733059167
-C2H6   -0.1581952248 -0.0808638057
-CH   -0.0641520415 -0.0248089129
-CH2_1A1   -0.0717502421 -0.0328358535
-CH2_3B1   -0.0666775865 -0.0273037934
-CH3   -0.0755613998 -0.0367189741
-CH3Cl   -0.4721816776 -0.1015094531
-CH4   -0.0822447654 -0.0436813999
-CN   -0.1501391872 -0.0703510991
-CO   -0.1724594090 -0.0917968691
-CO2   -0.2825988080 -0.1611825668
-CS   -0.4330187461 -0.0702048776
-Cl   -0.3883377797 -0.0557959306
-Cl2   -0.7877024530 -0.1229902500
-ClF   -0.5210848927 -0.1473333593
-ClO   -0.4959915064 -0.1222827898
-F   -0.1217200491 -0.0797321923
-F2   -0.2525192411 -0.1692369835
-H   0.0000000000 0.0000000000
-H2CO   -0.1813994688 -0.1013643908
-H2O   -0.1148163047 -0.0736216651
-H2O2   -0.2196805311 -0.1370895904
-H2S   -0.3718895269 -0.0492561415
-H3COH   -0.1901606174 -0.1104202199
-H3CSH   -0.4489832873 -0.0875713980
-HCN   -0.1580420791 -0.0784907139
-HCO   -0.1751029493 -0.0948231450
-HCl   -0.3958076703 -0.0639527065
-HF   -0.1330750988 -0.0916005436
-HOCl   -0.5036160222 -0.1302109261
-Li   -0.0330685369 -0.0330685369
-Li2   -0.0673549393 -0.0673549393
-LiF   -0.1668460559 -0.1255756044
-LiH   -0.0372704194 -0.0372704194
-N   -0.0664494541 -0.0239458355
-N2   -0.1716316632 -0.0904256287
-N2H4   -0.1879732798 -0.1074695865
-NH   -0.0785872088 -0.0371769659
-NH2   -0.0890366785 -0.0484369868
-NH3   -0.0976264663 -0.0574666566
-NO   -0.1874899416 -0.1055018361
-Na   -0.2783939699 -0.2496009973
-Na2   -0.5572964129 -0.4995907716
-NaCl   -0.6772307083 -0.3165689971
-O   -0.0933194322 -0.0506969758
-O2   -0.2035534551 -0.1203678178
-OH   -0.1050780426 -0.0634157601
-P   -0.3314134595 -0.0158838968
-P2   -0.6887353239 -0.0590888216
-PH2   -0.3448059749 -0.0306989797
-PH3   -0.3500194184 -0.0364999195
-S   -0.3583765076 -0.0343547066
-S2   -0.7321308373 -0.0849494873
-SO   -0.4686142561 -0.1038731308
-SO2   -0.5836866978 -0.1792088999
-Si   -0.3162038000 -0.0095086626
-Si2   -0.6409667588 -0.0285446234
-Si2H6   -0.6643562936 -0.0541014218
-SiH2_1A1   -0.3265365874 -0.0207493667
-SiH2_3B1   -0.3230740811 -0.0171400078
-SiH3   -0.3288291740 -0.0233080358
-SiH4   -0.3334779740 -0.0284968245
-SiO   -0.4303008948 -0.0824530155
diff --git a/Data_DFT/data_HF_vdz b/Data_DFT/data_HF_vdz
new file mode 100644
index 0000000..a091217
--- /dev/null
+++ b/Data_DFT/data_HF_vdz
@@ -0,0 +1,55 @@
+BeH -15.14944105168636
+C2H2 -76.82592334985850
+C2H4 -78.04007549141934
+C2H6 -79.23490630991868
+CH -38.26868990365019
+CH2_1A1 -38.88078815371200
+CH2_3B1 -38.92143147431442
+CH3 -39.55963426168379
+CH3Cl -499.1177963325864
+CH4 -40.19870886803566
+CN -92.19643276876862
+CO -112.7490226770811
+CO2 -187.6505541073124
+CS -435.3295163334384
+Cl2 -918.9609463729460
+ClF -558.8441089581622
+ClO -534.2511260050380
+F2 -198.6875949837574
+H2CO -113.8764549841933
+H2O -76.02652628003464
+H2O2 -150.7842105444468
+H2S -398.6945595492011
+H3COH -115.0491170646377
+CH3SH -437.7255345912816
+HCN -92.88339434576352
+HCO -113.2535258863265
+HCl -460.0894235831447
+HF -100.0193125151421
+HOCl -534.8727072271466
+Li2 -14.86982098302954
+LiF -106.9451229522251
+LiH -7.983683496756070
+N2 -108.9539745907070
+N2H4 -111.1860522419988
+NH -54.95942922664231
+NH2 -55.56260364644868
+NH3 -56.19550776567755
+NO -129.2535768586835
+Na2 -323.7040563975581
+NaCl -621.4336177391896
+O2 -149.6082988699372
+OH -75.38981150133118
+P2 -681.4656970633152
+PH2 -341.8674853239523
+PH3 -342.4703440857542
+S2 -795.0493355261214
+SO -472.3325188309178
+SO2 -547.1786171115622
+Si2 -577.7563198549419
+Si2H6 -581.3390743613608
+SiH2_1A1 -290.0186293380384
+SiH2_3B1 -290.0098623342276
+SiH3 -290.6236219752521
+SiH4 -291.2428881740005
+SiO -363.7898701633387
diff --git a/Data_DFT/data_HF_vqz b/Data_DFT/data_HF_vqz
new file mode 100644
index 0000000..8d347ed
--- /dev/null
+++ b/Data_DFT/data_HF_vqz
@@ -0,0 +1,55 @@
+BeH -15.15305869213004
+C2H2 -76.85476976139270
+C2H4 -78.06907427868512
+C2H6 -79.26477693512471
+CH -38.27894608464611
+CH2_1A1 -38.89448293559193
+CH2_3B1 -38.93448751584025
+CH3 -39.57558681782810
+CH3Cl -499.1543280993102
+CH4 -40.21601918888557
+CN -92.22419264435091
+CO -112.7884861931737
+CO2 -187.7209954933071
+CS -435.3591694297441
+Cl2 -919.0068104548476
+ClF -558.9142126874182
+ClO -534.3072978482496
+F2 -198.7711408659515
+H2CO -113.9207980948414
+H2O -76.06438613129674
+H2O2 -150.8483909003512
+H2S -398.7177323757796
+H3COH -115.0983986400604
+CH3SH -437.7636027344979
+HCN -92.91456547575764
+HCO -113.2955410939483
+HCl -460.1110660575816
+HF -100.0675593182348
+HOCl -534.9296674725636
+Li2 -14.87172889231322
+LiF -106.9906625964101
+LiH -7.987180957039606
+N2 -108.9908579848596
+N2H4 -111.2328360929977
+NH -54.97700699893048
+NH2 -55.58516596028572
+NH3 -56.22253619689485
+NO -129.2984052333838
+Na2 -323.7159444905621
+NaCl -621.4584958946538
+O2 -149.6642168454166
+OH -75.42060366285608
+P2 -681.4969440916274
+PH2 -341.8855049084376
+PH3 -342.4920950130430
+S2 -795.0890819100345
+SO -472.3970417430064
+SO2 -547.3104871767462
+Si2 -577.7785895475525
+Si2H6 -581.3805126036702
+SiH2_1A1 -290.0337555547579
+SiH2_3B1 -290.0255204365699
+SiH3 -290.6433817048963
+SiH4 -291.2659988107308
+SiO -363.8503079460282
diff --git a/Data_DFT/data_HF_vtz b/Data_DFT/data_HF_vtz
new file mode 100644
index 0000000..37ae6fb
--- /dev/null
+++ b/Data_DFT/data_HF_vtz
@@ -0,0 +1,55 @@
+BeH -15.15206343502708
+C2H2 -76.84974522333661
+C2H4 -78.06379821004553
+C2H6 -79.25955458416693
+CH -38.27667596679590
+CH2_1A1 -38.89174430413944
+CH2_3B1 -38.93203982527262
+CH3 -39.57284524401498
+CH3Cl -499.1475385042579
+CH4 -40.21321494661727
+CN -92.21791957830477
+CO -112.7800150875000
+CO2 -187.7065977685389
+CS -435.3523858921484
+Cl2 -918.9983349505171
+ClF -558.5315030386964
+ClO -534.2964876399504
+F2 -198.7548734618071
+H2CO -113.9117970698719
+H2O -76.05674561035146
+H2O2 -150.8360942994446
+H2S -398.7127820525490
+H3COH -115.0889211523879
+CH3SH -437.7562436496634
+HCN -92.90824524729561
+HCO -113.2867026835059
+HCl -460.1066813309198
+HF -100.0578909663864
+HOCl -534.9187937925880
+Li2 -14.87158417233550
+LiF -106.9801204660351
+LiH -7.986647754419305
+N2 -108.9832538669589
+N2H4 -111.2236093061437
+NH -54.97327941489279
+NH2 -55.58064355849948
+NH3 -56.21735962068936
+NO -129.2889183157608
+Na2 -323.7145598827865
+NaCl -621.4535390473015
+O2 -149.6527978586321
+OH -75.41418409285936
+P2 -681.4895770486576
+PH2 -341.8813296277357
+PH3 -342.4871626164872
+S2 -795.0810068096927
+SO -472.3845097372063
+SO2 -547.2856189439703
+Si2 -577.7737250529183
+Si2H6 -581.3708507653093
+SiH2_1A1 -290.0303049379488
+SiH2_3B1 -290.0217333471965
+SiH3 -290.6386967179791
+SiH4 -291.2605464697609
+SiO -363.8387084740871
diff --git a/Data_DFT/data_LDA_vdz b/Data_DFT/data_LDA_vdz
new file mode 100644
index 0000000..98dde8f
--- /dev/null
+++ b/Data_DFT/data_LDA_vdz
@@ -0,0 +1,68 @@
+Be -0.0411296109 -0.0411296109
+BeH -0.0451397717 -0.0451397717
+C -0.0596400948 -0.0184012347
+C2H2 -0.1448958878 -0.0652811319
+C2H4 -0.1517565588 -0.0723008276
+C2H6 -0.1594202252 -0.0803728505
+CH -0.0670359091 -0.0266048769
+CH2_1A1 -0.0733685936 -0.0334430481
+CH2_3B1 -0.0696814826 -0.0294754138
+CH3 -0.0772184257 -0.0375315173
+CH3Cl -0.4085558624 -0.1024556819
+CH3SH -0.3917610816 -0.0895730926
+CH4 -0.0829283779 -0.0435796469
+CN -0.1479971196 -0.0667298520
+CO -0.1654273215 -0.0836124285
+CO2 -0.2672344533 -0.1447455736
+CS -0.3748371970 -0.0711440795
+Cl -0.3251401441 -0.0579341920
+Cl2 -0.6568967089 -0.1232460738
+ClF -0.4440729953 -0.1356254968
+ClO -0.4248576002 -0.1164400971
+F -0.1125623907 -0.0705424447
+F2 -0.2302397062 -0.1465787028
+H -0.0000000000 -0.0000000000
+H2CO -0.1748352859 -0.0937907711
+H2O -0.1083279486 -0.0669620722
+H2O2 -0.2069200812 -0.1240032674
+H2S -0.3141739560 -0.0517443352
+H3COH -0.1839785398 -0.1031916885
+HCN -0.1545741837 -0.0738160602
+HCO -0.1691790677 -0.0877240197
+HCl -0.3310497494 -0.0647475685
+HF -0.1214813406 -0.0796937228
+HOCl -0.4317480291 -0.1236926972
+Li -0.0364597207 -0.0364597207
+Li2 -0.0747511479 -0.0747511479
+LiF -0.1606895994 -0.1189882948
+LiH -0.0419134352 -0.0419134352
+Mg -0.2531853369 -0.2113848654
+N -0.0701772297 -0.0279005476
+N2 -0.1639443118 -0.0819411870
+N2H4 -0.1830229364 -0.1017406503
+NH -0.0798719280 -0.0383921290
+NH2 -0.0881429325 -0.0472628265
+NH3 -0.0951626623 -0.0546595486
+NO -0.1782377596 -0.0956371596
+Na -0.2474187261 -0.2051697323
+Na2 -0.4957958603 -0.4112891849
+NaCl -0.5829860248 -0.2742998032
+O -0.0913871826 -0.0491459648
+O2 -0.1924358435 -0.1091003668
+OH -0.1006107646 -0.0589455105
+P -0.2820743418 -0.0205650148
+P2 -0.5838692875 -0.0635870062
+PH2 -0.2943513251 -0.0348143475
+PH3 -0.2988534453 -0.0401890780
+S -0.3030748271 -0.0387466998
+S2 -0.6159429379 -0.0887580120
+SO -0.4044790978 -0.0997483477
+SO2 -0.5086885425 -0.1644435016
+Si -0.2715108952 -0.0131871202
+Si2 -0.5507656768 -0.0356397461
+Si2H6 -0.5724035623 -0.0610019011
+SiH2_1A1 NaN NaN
+SiH2_3B1 NaN NaN
+SiH3 -0.2833765038 -0.0270707189
+SiH4 -0.2881451031 -0.0326034795
+SiO -0.3779090216 -0.0791891674
diff --git a/Data_DFT/data_LDA_vqz b/Data_DFT/data_LDA_vqz
new file mode 100644
index 0000000..00dab91
--- /dev/null
+++ b/Data_DFT/data_LDA_vqz
@@ -0,0 +1,68 @@
+Be -0.0226034950 -0.0226034950
+Cl -0.2341230707 -0.0173300362
+C -0.0256079522 -0.0038538522
+F -0.0395812282 -0.0191105456
+H -0.0000000000 -0.0000000000
+Li -0.0231626228 -0.0231626228
+Mg -0.2264253254 -0.1856126473
+Na -0.2331713838 -0.1919151748
+N -0.0273911306 -0.0064716850
+O -0.0334892673 -0.0125171033
+P -0.2234275884 -0.0051410935
+Si -0.2242036412 -0.0030920144
+S -0.2284186759 -0.0108513269
+BeH -0.0224900019 -0.0224900019
+C2H2 -0.0553072746 -0.0137639356
+C2H4 -0.0554250525 -0.0143617096
+C2H6 -0.0556973191 -0.0152403286
+CH -0.0266095052 -0.0052982847
+CH2_1A1 -0.0273506173 -0.0064476154
+CH2_3B1 -0.0263060521 -0.0054322983
+CH3 -0.0273519911 -0.0068686778
+CH3Cl -0.2626543069 -0.0262658191
+CH4 -0.0279868497 -0.0078736192
+CN -0.0576936373 -0.0157170722
+CO -0.0630029244 -0.0212213553
+CO2 -0.0991628514 -0.0372876322
+CS -0.2571902172 -0.0190279402
+Cl2 -0.4698487637 -0.0371925352
+ClF -0.2754060390 -0.0388641555
+ClO -0.2698072993 -0.0328873819
+F2 -0.0808598710 -0.0401906263
+H2CO -0.0635697811 -0.0224471922
+H2O -0.0364858227 -0.0160675916
+H2O2 -0.0721186696 -0.0310657487
+H2S -0.2293728691 -0.0131299463
+H3COH -0.0641087935 -0.0234083920
+CH3SH -0.2572885998 -0.0208586533
+HCN -0.0585180297 -0.0169727834
+HCO -0.0629753162 -0.0214884420
+HCl -0.2345852938 -0.0184651797
+HF -0.0412558934 -0.0210037388
+HOCl -0.2708148344 -0.0340889779
+Li2 -0.0446972824 -0.0446972824
+LiF -0.0649189145 -0.0445551110
+LiH -0.0231480990 -0.0231480990
+N2 -0.0614470691 -0.0199485317
+N2H4 -0.0627860072 -0.0222160809
+NH -0.0291669212 -0.0083403624
+NH2 -0.0305366938 -0.0100231554
+NH3 -0.0315479437 -0.0113845095
+NO -0.0657633345 -0.0242928741
+Na2 -0.4598447837 -0.3779595981
+NaCl -0.4675955584 -0.2101734902
+O2 -0.0698591368 -0.0283863947
+OH -0.0352276617 -0.0145259529
+P2 -0.4518257024 -0.0170555308
+PH2 -0.2246236901 -0.0077971807
+PH3 -0.2248048501 -0.0086965341
+S2 -0.4590981218 -0.0254211398
+SO -0.2645103409 -0.0271060187
+SO2 -0.3014393007 -0.0445448605
+Si2 -0.4497544981 -0.0088170087
+Si2H6 -0.4463545366 -0.0121795688
+SiH2_1A1 NaN NaN
+SiH2_3B1 NaN NaN
+SiH3 -0.2228388010 -0.0051119460
+SiH4 -0.2225532924 -0.0060466993
+SiO -0.2612306201 -0.0208146830
diff --git a/Data_DFT/data_LDA_vtz b/Data_DFT/data_LDA_vtz
new file mode 100644
index 0000000..222dd84
--- /dev/null
+++ b/Data_DFT/data_LDA_vtz
@@ -0,0 +1,68 @@
+Be -0.0327989598 -0.0327989598
+Cl -0.2716002787 -0.0303364272
+C -0.0401180931 -0.0082170012
+F -0.0670869374 -0.0350413971
+H -0.0000000000 -0.0000000000
+Li -0.0252407586 -0.0252407586
+Mg -0.2379278391 -0.1964955151
+Na -0.2349287586 -0.1935836879
+N -0.0449296695 -0.0125744500
+O -0.0561024762 -0.0238187957
+P -0.2454871270 -0.0100369599
+Si -0.2347189528 -0.0062704310
+S -0.2596834599 -0.0197274715
+BeH -0.0333801539 -0.0333801539
+C2H2 -0.0846907991 -0.0285670680
+C2H4 -0.0861738057 -0.0305819505
+C2H6 -0.0878086275 -0.0330794992
+CH -0.0414726030 -0.0113089160
+CH2_1A1 -0.0429234590 -0.0139175032
+CH2_3B1 -0.0407741586 -0.0120329904
+CH3 -0.0431000736 -0.0152105043
+CH3Cl -0.3170219303 -0.0492907271
+CH4 -0.0447416356 -0.0174931129
+CN -0.0910279914 -0.0310474769
+CO -0.1011619981 -0.0405239904
+CO2 -0.1600466096 -0.0706050744
+CS -0.3042301655 -0.0353892900
+Cl2 -0.5460300760 -0.0650948749
+ClF -0.3416937299 -0.0696976163
+ClO -0.3313872875 -0.0593748094
+F2 -0.1365021988 -0.0732336749
+H2CO -0.1022983288 -0.0437820557
+H2O -0.0618798151 -0.0313983132
+H2O2 -0.1209514091 -0.0593992429
+H2S -0.2625301206 -0.0247925688
+H3COH -0.1046055790 -0.0467469333
+CH3SH -0.3062867717 -0.0410707426
+HCN -0.0920116133 -0.0338793784
+HCO -0.1011986577 -0.0415562746
+HCl -0.2732842838 -0.0329631992
+HF -0.0702758722 -0.0390515788
+HOCl -0.3334355943 -0.0622013870
+Li2 -0.0505527036 -0.0505527036
+LiF -0.0971317138 -0.0658197256
+LiH -0.0267228684 -0.0267228684
+N2 -0.0988053590 -0.0387037497
+N2H4 -0.1038666453 -0.0452949086
+NH -0.0480086507 -0.0170390457
+NH2 -0.0506701293 -0.0207134036
+NH3 -0.0527275152 -0.0237231901
+NO -0.1075265106 -0.0462008929
+Na2 -0.4677274364 -0.3850801760
+NaCl -0.5102265837 -0.2285891276
+O2 -0.1157786835 -0.0534033907
+OH -0.0592857464 -0.0280217832
+P2 -0.4998236961 -0.0319527336
+PH2 -0.2487133414 -0.0156071588
+PH3 -0.2494577700 -0.0176393280
+S2 -0.5235551985 -0.0460842388
+SO -0.3199384469 -0.0499824101
+SO2 -0.3811127705 -0.0820619255
+Si2 -0.4721940381 -0.0172961327
+Si2H6 -0.4737710886 -0.0257169440
+SiH2_1A1 NaN NaN
+SiH2_3B1 NaN NaN
+SiH3 -0.2362603214 -0.0110112545
+SiH4 -0.2369354578 -0.0131215091
+SiO -0.2975595719 -0.0389182995
diff --git a/Data_DFT/data_PBE_vdz b/Data_DFT/data_PBE_vdz
new file mode 100644
index 0000000..5313708
--- /dev/null
+++ b/Data_DFT/data_PBE_vdz
@@ -0,0 +1,68 @@
+Be -0.0373495444 -0.0373495444
+Cl -0.3885209083 -0.0560078694
+C -0.0555290731 -0.0154408226
+F -0.1223201573 -0.0803409119
+H 0.0000000000 0.0000000000
+Li -0.0330698781 -0.0330698781
+Mg -0.2896236416 -0.2609346054
+Na -0.2785333650 -0.2497469380
+N -0.0668413610 -0.0241885640
+O -0.0939427871 -0.0513523073
+P -0.3312195545 -0.0157751787
+Si -0.3163287916 -0.0097428029
+S -0.3584611026 -0.0345136617
+BeH -0.0410353249 -0.0410353249
+C2H2 -0.1449749881 -0.0671603762
+C2H4 -0.1513278397 -0.0737412090
+C2H6 -0.1584151508 -0.0811723311
+CH -0.0645167432 -0.0252034053
+CH2_1A1 -0.0719888543 -0.0331095335
+CH2_3B1 -0.0671338360 -0.0278347317
+CH3 -0.0758564859 -0.0370715429
+CH3Cl -0.4733004748 -0.1026996287
+CH4 -0.0822254875 -0.0437158999
+CN -0.1500879138 -0.0703613330
+CO -0.1726132269 -0.0919640581
+CO2 -0.2831236534 -0.1616481462
+CS -0.4329368116 -0.0703841291
+Cl2 -0.7871856722 -0.1227184008
+ClF -0.5211913520 -0.1475015946
+ClO -0.4957172706 -0.1218540945
+F2 -0.2533785738 -0.1698863231
+H2CO -0.1821036470 -0.1020535445
+H2O -0.1151843702 -0.0739483867
+H2O2 -0.2202808130 -0.1375984600
+H2S -0.3717446584 -0.0492649617
+H3COH -0.1907827429 -0.1110545651
+CH3SH -0.4492819889 -0.0880480425
+HCN -0.1580317403 -0.0784949888
+HCO -0.1757336411 -0.0954157746
+HCl -0.3958443424 -0.0640517843
+HF -0.1336185503 -0.0921053995
+HOCl -0.5036558536 -0.1302953182
+Li2 -0.0673607104 -0.0673607104
+LiF -0.1679773531 -0.1266139230
+LiH -0.0373274808 -0.0373274808
+N2 -0.1710255251 -0.0897902826
+N2H4 -0.1885832595 -0.1081508455
+NH -0.0791062491 -0.0377205891
+NH2 -0.0893357924 -0.0487478190
+NH3 -0.0977273295 -0.0575625902
+NO -0.1874295428 -0.1053610308
+Na2 -0.5577420799 -0.5000361560
+NaCl -0.6776475844 -0.3171056901
+O2 -0.2036915694 -0.1205526547
+OH -0.1056053338 -0.0639339670
+P2 -0.6883597046 -0.0595575128
+PH2 -0.3449442313 -0.0310183698
+PH3 -0.3499867422 -0.0366850358
+S2 -0.7311532954 -0.0845961237
+SO -0.4682625281 -0.1038642151
+SO2 -0.5831776854 -0.1790800416
+Si2 -0.6427586203 -0.0306099293
+Si2H6 -0.6640790687 -0.0543639312
+SiH2_1A1 NaN NaN
+SiH2_3B1 NaN NaN
+SiH3 -0.3285303494 -0.0232836139
+SiH4 -0.3334803690 -0.0287158979
+SiO -0.4311888674 -0.0836659882
diff --git a/Data_DFT/data_PBE_vqz b/Data_DFT/data_PBE_vqz
new file mode 100644
index 0000000..d82b85c
--- /dev/null
+++ b/Data_DFT/data_PBE_vqz
@@ -0,0 +1,68 @@
+Be -0.0235576391 -0.0235576391
+Cl -0.3049264563 -0.0151517552
+C -0.0282419648 -0.0030630717
+F -0.0466591205 -0.0180274063
+H 0.0000000000 0.0000000000
+Li -0.0229061346 -0.0229061346
+Mg -0.2693724773 -0.2385173258
+Na -0.2679628225 -0.2384841339
+N -0.0311725114 -0.0051870823
+O -0.0385850054 -0.0111393989
+P -0.2832432046 -0.0038792450
+Si -0.2782040705 -0.0023024058
+S -0.2933872745 -0.0089693058
+BeH -0.0233187352 -0.0233187352
+C2H2 -0.0606200468 -0.0119755448
+C2H4 -0.0608819722 -0.0125176545
+C2H6 -0.0610255755 -0.0132726149
+CH -0.0292478126 -0.0044614099
+CH2_1A1 -0.0299947781 -0.0055548334
+CH2_3B1 -0.0290123543 -0.0045512961
+CH3 -0.0300637798 -0.0059188867
+CH3Cl -0.3362109603 -0.0231027974
+CH4 -0.0306484411 -0.0068537405
+CN -0.0642640780 -0.0138051861
+CO -0.0710644045 -0.0192981444
+CO2 -0.1124125764 -0.0340507125
+CS -0.3251387959 -0.0164359194
+Cl2 -0.6115265305 -0.0328159656
+ClF -0.3534094480 -0.0356824329
+ClO -0.3459213824 -0.0294651929
+F2 -0.0951614651 -0.0382108562
+H2CO -0.0715539636 -0.0203281428
+H2O -0.0416065327 -0.0146987077
+H2O2 -0.0824182367 -0.0284520627
+H2S -0.2946185471 -0.0112467882
+H3COH -0.0719417428 -0.0211220318
+CH3SH -0.3251738923 -0.0179824470
+HCN -0.0650928015 -0.0150039298
+HCO -0.0709511479 -0.0194389586
+HCl -0.3055208427 -0.0162991971
+HF -0.0483010693 -0.0199054622
+HOCl -0.3468566375 -0.0306055931
+Li2 -0.0443718286 -0.0443718286
+LiF -0.0715679455 -0.0430849575
+LiH -0.0229240227 -0.0229240227
+N2 -0.0693628260 -0.0178728247
+N2H4 -0.0703632498 -0.0197206599
+NH -0.0329463658 -0.0071182518
+NH2 -0.0343203618 -0.0087792264
+NH3 -0.0353325375 -0.0100889634
+NO -0.0749021499 -0.0220074231
+Na2 -0.5305653690 -0.4701905209
+NaCl -0.5733153392 -0.2542499358
+O2 -0.0801288314 -0.0258081091
+OH -0.0403410267 -0.0131757347
+P2 -0.5715948895 -0.0142105257
+PH2 -0.2847421392 -0.0064345085
+PH3 -0.2850974801 -0.0072918966
+S2 -0.5892125042 -0.0216204348
+SO -0.3347796338 -0.0239853905
+SO2 -0.3771947300 -0.0403339942
+Si2 -0.5579772157 -0.0070053890
+Si2H6 -0.5569365141 -0.0101399098
+SiH2_1A1 NaN NaN
+SiH2_3B1 NaN NaN
+SiH3 -0.2779812881 -0.0041906696
+SiH4 -0.2780650968 -0.0050538603
+SiO -0.3208553523 -0.0185333513
diff --git a/Data_DFT/data_PBE_vtz b/Data_DFT/data_PBE_vtz
new file mode 100644
index 0000000..e0fab55
--- /dev/null
+++ b/Data_DFT/data_PBE_vtz
@@ -0,0 +1,68 @@
+Be -0.0325306569 -0.0325306569
+Cl -0.3388054959 -0.0275037956
+C -0.0411684378 -0.0064934805
+F -0.0753008898 -0.0355395040
+H 0.0000000000 0.0000000000
+Li -0.0238585092 -0.0238585092
+Mg -0.2784696629 -0.2484175599
+Na -0.2691503667 -0.2394291191
+N -0.0468916519 -0.0102291243
+O -0.0606110203 -0.0223520761
+P -0.3015247321 -0.0074829792
+Si -0.2855023506 -0.0045601889
+S -0.3207860166 -0.0166550513
+BeH -0.0331945924 -0.0331945924
+C2H2 -0.0883732390 -0.0259435093
+C2H4 -0.0894688457 -0.0275858499
+C2H6 -0.0906831431 -0.0296264968
+CH -0.0429427220 -0.0097237689
+CH2_1A1 -0.0444852842 -0.0123189367
+CH2_3B1 -0.0421091779 -0.0102436051
+CH3 -0.0443770562 -0.0134047565
+CH3Cl -0.3861816724 -0.0451000521
+CH4 -0.0459282042 -0.0155996637
+CN -0.0966230050 -0.0287792593
+CO -0.1095163979 -0.0393579515
+CO2 -0.1746428416 -0.0690569677
+CS -0.3683411313 -0.0319566099
+Cl2 -0.6813286632 -0.0601464762
+ClF -0.4182560263 -0.0681354064
+ClO -0.4044993952 -0.0562403873
+F2 -0.1540322978 -0.0751839636
+H2CO -0.1100983348 -0.0420315324
+H2O -0.0674334833 -0.0305928982
+H2O2 -0.1321928738 -0.0580857532
+H2S -0.3241387118 -0.0219066781
+H3COH -0.1118310819 -0.0444610579
+CH3SH -0.3695069357 -0.0366441645
+HCN -0.0977864159 -0.0316200817
+HCO -0.1091038503 -0.0399240074
+HCl -0.3407775618 -0.0302917498
+HF -0.0790432028 -0.0398935587
+HOCl -0.4066943011 -0.0590760649
+Li2 -0.0476676782 -0.0476676782
+LiF -0.1040266425 -0.0648428704
+LiH -0.0251196239 -0.0251196239
+N2 -0.1065178723 -0.0369264156
+N2H4 -0.1105120995 -0.0422192119
+NH -0.0505967515 -0.0150244755
+NH2 -0.0536156340 -0.0189025185
+NH3 -0.0558408576 -0.0219794921
+NO -0.1168990468 -0.0446282721
+Na2 -0.5365325185 -0.4767537691
+NaCl -0.6114192833 -0.2712689181
+O2 -0.1265823150 -0.0518050854
+OH -0.0644462185 -0.0269883043
+P2 -0.6131752059 -0.0277707943
+PH2 -0.3050601181 -0.0130259989
+PH3 -0.3059083753 -0.0149938440
+S2 -0.6469358670 -0.0409170166
+SO -0.3871355659 -0.0467347673
+SO2 -0.4552605964 -0.0793029681
+Si2 -0.5740290921 -0.0140049717
+Si2H6 -0.5757230504 -0.0215439598
+SiH2_1A1 NaN NaN
+SiH2_3B1 NaN NaN
+SiH3 -0.2872501484 -0.0089573078
+SiH4 -0.2879162508 -0.0109089799
+SiO -0.3542920898 -0.0366347108
diff --git a/Data_DFT/data_QP_GE_klopper.tar b/Data_DFT/data_QP_GE_klopper.tar
new file mode 100644
index 0000000..3ecdf3e
Binary files /dev/null and b/Data_DFT/data_QP_GE_klopper.tar differ
diff --git a/Ref/Molecules/BeH.xyz b/Ref/Molecules/BeH.xyz
deleted file mode 100644
index 4ff32ad..0000000
--- a/Ref/Molecules/BeH.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,2
-Be
-H,1,RBEH
-
-RBEH=1.34380733
diff --git a/Ref/Molecules/C2H2.xyz b/Ref/Molecules/C2H2.xyz
deleted file mode 100644
index b46143f..0000000
--- a/Ref/Molecules/C2H2.xyz
+++ /dev/null
@@ -1,10 +0,0 @@
-0,1
-C
-C,1,CC
-X,2,1.,1,90.
-H,2,CH,3,90.,1,180.,0
-X,1,1.,2,90.,3,180.,0
-H,1,CH,5,90.,2,180.,0
-
-CC=1.1989086
-CH=1.06216907
diff --git a/Ref/Molecules/C2H4.xyz b/Ref/Molecules/C2H4.xyz
deleted file mode 100644
index 6afa849..0000000
--- a/Ref/Molecules/C2H4.xyz
+++ /dev/null
@@ -1,11 +0,0 @@
-0,1
-C
-C,1,RCC
-H,1,RCH,2,HCC
-H,1,RCH,2,HCC,3,180.,0
-H,2,RCH,1,HCC,3,0.,0
-H,2,RCH,1,HCC,3,180.,0
-
-RCC=1.32718886
-RCH=1.08577456
-HCC=121.95017938
diff --git a/Ref/Molecules/C2H6.xyz b/Ref/Molecules/C2H6.xyz
deleted file mode 100644
index b89f27b..0000000
--- a/Ref/Molecules/C2H6.xyz
+++ /dev/null
@@ -1,13 +0,0 @@
-0,1
-C
-C,1,AA
-H,1,AH,2,HAA
-H,1,AH,2,HAA,3,120.,0
-H,1,AH,2,HAA,3,-120.,0
-H,2,AH,1,HAA,3,180.,0
-H,2,AH,1,HAA,6,120.,0
-H,2,AH,1,HAA,6,-120.,0
-
-AA=1.53003633
-AH=1.09484731
-HAA=111.3741399
diff --git a/Ref/Molecules/CH.xyz b/Ref/Molecules/CH.xyz
deleted file mode 100644
index b3509f2..0000000
--- a/Ref/Molecules/CH.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,2
-C
-H,1,RCH
-
-RCH=1.13062603
diff --git a/Ref/Molecules/CH2_1A1.xyz b/Ref/Molecules/CH2_1A1.xyz
deleted file mode 100644
index 45723ac..0000000
--- a/Ref/Molecules/CH2_1A1.xyz
+++ /dev/null
@@ -1,7 +0,0 @@
-0,1
-C
-H,1,CH
-H,1,CH,2,HCH
-
-CH=1.11792921
-HCH=99.85526193
diff --git a/Ref/Molecules/CH2_3B1.xyz b/Ref/Molecules/CH2_3B1.xyz
deleted file mode 100644
index f95a40a..0000000
--- a/Ref/Molecules/CH2_3B1.xyz
+++ /dev/null
@@ -1,7 +0,0 @@
-0,3
-C
-H,1,RCH
-H,1,RCH,2,HCH
-
-RCH=1.08097342
-HCH=133.83742404
diff --git a/Ref/Molecules/CH3.xyz b/Ref/Molecules/CH3.xyz
deleted file mode 100644
index 094bd8b..0000000
--- a/Ref/Molecules/CH3.xyz
+++ /dev/null
@@ -1,6 +0,0 @@
-0,2
-C
-H,1,CH
-H,1,CH,2,120.
-H,1,CH,2,120.,3,180.,0
-CH=1.08130823
diff --git a/Ref/Molecules/CH3Cl.xyz b/Ref/Molecules/CH3Cl.xyz
deleted file mode 100644
index 388aac6..0000000
--- a/Ref/Molecules/CH3Cl.xyz
+++ /dev/null
@@ -1,10 +0,0 @@
-0,1
-C
-Cl,1,CCl
-H,1,CH,2,HCCl
-H,1,CH,2,HCCl,3,120.,0
-H,1,CH,2,HCCl,3,240.,0
-
-CCl=1.79885648
-CH=1.08881113
-HCCl=108.3077969
diff --git a/Ref/Molecules/CH3SH.xyz b/Ref/Molecules/CH3SH.xyz
deleted file mode 100644
index 65caa4b..0000000
--- a/Ref/Molecules/CH3SH.xyz
+++ /dev/null
@@ -1,17 +0,0 @@
-0,1
-C
-S,1,CS
-H,2,SH,1,CSH
-H,1,CHA,2,HACS,3,180.,0
-X,1,1.,2,XCS,3,0.,0
-H,1,CHB,5,HALF,2,90.,0
-H,1,CHB,5,HALF,2,-90.,0
-
-CS=1.82939003
-SH=1.34584251
-CHA=1.09139903
-CHB=1.09069821
-CSH=97.1035912
-HACS=106.02325623
-XCS=129.48465195
-HALF=55.21415843
diff --git a/Ref/Molecules/CH4.xyz b/Ref/Molecules/CH4.xyz
deleted file mode 100644
index 3895f06..0000000
--- a/Ref/Molecules/CH4.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,1
-C
-H,1,RCH
-H,1,RCH,2,109.47122063
-H,1,RCH,2,109.47122063,3,109.47122063,1
-H,1,RCH,2,109.47122063,3,109.47122063,-1
-
-RCH=1.09185419
diff --git a/Ref/Molecules/CH4O.xyz b/Ref/Molecules/CH4O.xyz
deleted file mode 100644
index f43b194..0000000
--- a/Ref/Molecules/CH4O.xyz
+++ /dev/null
@@ -1,17 +0,0 @@
-0,1
-C
-O,1,AB
-H,1,AH3,2,H3AB
-H,2,BH9,1,H9BA,3,180.,0
-X,1,1.,2,BAH12,3,180.,0
-H,1,AH1,5,H1AH2,2,90.,0
-H,1,AH1,5,H1AH2,2,-90.,0
-
-AB=1.41526798
-AH1=1.10037418
-AH3=1.09348232
-BH9=0.96129158
-H1AH2=54.13726394
-BAH12=131.31510075
-H3AB=106.94071399
-H9BA=107.8511363
diff --git a/Ref/Molecules/CN.xyz b/Ref/Molecules/CN.xyz
deleted file mode 100644
index c968479..0000000
--- a/Ref/Molecules/CN.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,2
-C
-N,1,R
-
-R=1.16945125
diff --git a/Ref/Molecules/CO.xyz b/Ref/Molecules/CO.xyz
deleted file mode 100644
index 9ad27e9..0000000
--- a/Ref/Molecules/CO.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-O
-C,1,RCO
-
-RCO=1.1309114
diff --git a/Ref/Molecules/CO2.xyz b/Ref/Molecules/CO2.xyz
deleted file mode 100644
index d4fe15f..0000000
--- a/Ref/Molecules/CO2.xyz
+++ /dev/null
@@ -1,7 +0,0 @@
-0,1
-C
-O,1,R
-X,1,1.,2,90.
-O,1,R,3,90.,2,180.,0
-
-R=1.16287946
diff --git a/Ref/Molecules/CS.xyz b/Ref/Molecules/CS.xyz
deleted file mode 100644
index f7bc3f2..0000000
--- a/Ref/Molecules/CS.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-C
-S,1,CS
-
-CS=1.54093216
diff --git a/Ref/Molecules/Cl2.xyz b/Ref/Molecules/Cl2.xyz
deleted file mode 100644
index 85261f1..0000000
--- a/Ref/Molecules/Cl2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-Cl
-Cl,1,R
-
-R=2.01648224
diff --git a/Ref/Molecules/ClF.xyz b/Ref/Molecules/ClF.xyz
deleted file mode 100644
index c6102ea..0000000
--- a/Ref/Molecules/ClF.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-F
-Cl,1,R1
-
-R1=1.64275079
diff --git a/Ref/Molecules/ClO.xyz b/Ref/Molecules/ClO.xyz
deleted file mode 100644
index 880a367..0000000
--- a/Ref/Molecules/ClO.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,2
-Cl
-O,1,R
-
-R=1.59262773
diff --git a/Ref/Molecules/F2.xyz b/Ref/Molecules/F2.xyz
deleted file mode 100644
index 987043f..0000000
--- a/Ref/Molecules/F2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-F
-F,1,FF
-
-FF=1.38792514
diff --git a/Ref/Molecules/H2CO.xyz b/Ref/Molecules/H2CO.xyz
deleted file mode 100644
index 4317c1b..0000000
--- a/Ref/Molecules/H2CO.xyz
+++ /dev/null
@@ -1,9 +0,0 @@
-0,1
-O
-C,1,RCO
-H,2,RH,1,THETA
-H,2,RH,1,THETA,3,180.,0
-
-RCO=1.19995954
-THETA=122.47953272
-RH=1.1108676
diff --git a/Ref/Molecules/H2O.xyz b/Ref/Molecules/H2O.xyz
deleted file mode 100644
index acb9d7a..0000000
--- a/Ref/Molecules/H2O.xyz
+++ /dev/null
@@ -1,7 +0,0 @@
-0,1
-O
-H,1,OH
-H,1,OH,2,HOH
-
-OH=0.96210248
-HOH=103.71685008
diff --git a/Ref/Molecules/H2O2.xyz b/Ref/Molecules/H2O2.xyz
deleted file mode 100644
index a8cdcc4..0000000
--- a/Ref/Molecules/H2O2.xyz
+++ /dev/null
@@ -1,10 +0,0 @@
-0,1
-O
-O,1,AA
-H,1,AH4,2,H4AA
-H,2,AH4,1,H4AA,3,H4AAH8,0
-
-AA=1.44582784
-AH4=0.9672488
-H4AA=100.44937014
-H4AAH8=112.33679746
diff --git a/Ref/Molecules/H2S.xyz b/Ref/Molecules/H2S.xyz
deleted file mode 100644
index efbb13f..0000000
--- a/Ref/Molecules/H2S.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,1
-S
-X,1,1.
-H,1,R,2,A
-H,1,R,2,A,3,180.,0
-
-R=1.34531822
-A=46.20925632
diff --git a/Ref/Molecules/H3COH.xyz b/Ref/Molecules/H3COH.xyz
deleted file mode 100644
index f43b194..0000000
--- a/Ref/Molecules/H3COH.xyz
+++ /dev/null
@@ -1,17 +0,0 @@
-0,1
-C
-O,1,AB
-H,1,AH3,2,H3AB
-H,2,BH9,1,H9BA,3,180.,0
-X,1,1.,2,BAH12,3,180.,0
-H,1,AH1,5,H1AH2,2,90.,0
-H,1,AH1,5,H1AH2,2,-90.,0
-
-AB=1.41526798
-AH1=1.10037418
-AH3=1.09348232
-BH9=0.96129158
-H1AH2=54.13726394
-BAH12=131.31510075
-H3AB=106.94071399
-H9BA=107.8511363
diff --git a/Ref/Molecules/H3CSH.xyz b/Ref/Molecules/H3CSH.xyz
deleted file mode 100644
index 65caa4b..0000000
--- a/Ref/Molecules/H3CSH.xyz
+++ /dev/null
@@ -1,17 +0,0 @@
-0,1
-C
-S,1,CS
-H,2,SH,1,CSH
-H,1,CHA,2,HACS,3,180.,0
-X,1,1.,2,XCS,3,0.,0
-H,1,CHB,5,HALF,2,90.,0
-H,1,CHB,5,HALF,2,-90.,0
-
-CS=1.82939003
-SH=1.34584251
-CHA=1.09139903
-CHB=1.09069821
-CSH=97.1035912
-HACS=106.02325623
-XCS=129.48465195
-HALF=55.21415843
diff --git a/Ref/Molecules/HCN.xyz b/Ref/Molecules/HCN.xyz
deleted file mode 100644
index 8517cd0..0000000
--- a/Ref/Molecules/HCN.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,1
-C
-N,1,AB
-X,1,1.,2,90.
-H,1,AH,3,90.,2,180.,0
-
-AB=1.15174191
-AH=1.06658792
diff --git a/Ref/Molecules/HCO.xyz b/Ref/Molecules/HCO.xyz
deleted file mode 100644
index d2b7124..0000000
--- a/Ref/Molecules/HCO.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,2
-C
-O,1,CO
-H,1,CH,2,HCO
-
-CO=1.17621067
-CH=1.12859543
-HCO=124.03532275
diff --git a/Ref/Molecules/HCl.xyz b/Ref/Molecules/HCl.xyz
deleted file mode 100644
index 3fd1528..0000000
--- a/Ref/Molecules/HCl.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-Cl
-H,1,R
-
-R=1.28367324
diff --git a/Ref/Molecules/HF.xyz b/Ref/Molecules/HF.xyz
deleted file mode 100644
index 9881cf2..0000000
--- a/Ref/Molecules/HF.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-F
-H,1,R
-
-R=0.91945793
diff --git a/Ref/Molecules/HOCl.xyz b/Ref/Molecules/HOCl.xyz
deleted file mode 100644
index f5571d8..0000000
--- a/Ref/Molecules/HOCl.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,1
-O
-H,1,OH
-Cl,1,OCl,2,HOCl
-
-OH=0.96804646
-OCl=1.7074574
-HOCl=102.46612245
diff --git a/Ref/Molecules/Li2.xyz b/Ref/Molecules/Li2.xyz
deleted file mode 100644
index b5c5ead..0000000
--- a/Ref/Molecules/Li2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-Li
-Li,1,R
-
-R=2.72127987
diff --git a/Ref/Molecules/LiF.xyz b/Ref/Molecules/LiF.xyz
deleted file mode 100644
index e63c816..0000000
--- a/Ref/Molecules/LiF.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-Li
-F,1,LiF
-
-LiF=1.56359565
diff --git a/Ref/Molecules/LiH.xyz b/Ref/Molecules/LiH.xyz
deleted file mode 100644
index 34243f8..0000000
--- a/Ref/Molecules/LiH.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-Li
-H,1,R
-
-R=1.61452972
diff --git a/Ref/Molecules/N2.xyz b/Ref/Molecules/N2.xyz
deleted file mode 100644
index f51758e..0000000
--- a/Ref/Molecules/N2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-N
-N,1,NN
-
-NN=1.0987918
diff --git a/Ref/Molecules/N2H4.xyz b/Ref/Molecules/N2H4.xyz
deleted file mode 100644
index 598292d..0000000
--- a/Ref/Molecules/N2H4.xyz
+++ /dev/null
@@ -1,15 +0,0 @@
-0,1
-N
-N,1,AA
-H,1,AH4,2,H4AA
-H,1,AH5,2,H5AA,3,H4AH5,1
-H,2,AH4,1,H4AA,3,H4AAH7,0
-H,2,AH5,1,H5AA,5,H4AH5,1
-
-AA=1.43687706
-AH4=1.01893091
-AH5=1.01495037
-H4AA=111.61361711
-H5AA=106.79854321
-H4AH5=106.64730213
-H4AAH7=27.6651151
diff --git a/Ref/Molecules/NH.xyz b/Ref/Molecules/NH.xyz
deleted file mode 100644
index d2f8a7c..0000000
--- a/Ref/Molecules/NH.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,3
-N
-H,1,RNH
-
-RNH=1.0447328
diff --git a/Ref/Molecules/NH2.xyz b/Ref/Molecules/NH2.xyz
deleted file mode 100644
index 58da34c..0000000
--- a/Ref/Molecules/NH2.xyz
+++ /dev/null
@@ -1,7 +0,0 @@
-0,2
-N
-H,1,RBH
-H,1,RBH,2,HBH
-
-RBH=1.03128471
-HBH=101.91770685
diff --git a/Ref/Molecules/NH3.xyz b/Ref/Molecules/NH3.xyz
deleted file mode 100644
index 783f042..0000000
--- a/Ref/Molecules/NH3.xyz
+++ /dev/null
@@ -1,9 +0,0 @@
-0,1
-N
-X,1,1.
-H,1,RNH,2,XNH
-H,1,RNH,2,XNH,3,120.,0
-H,1,RNH,2,XNH,3,240.,0
-
-RNH=1.01719433
-XNH=113.26166981
diff --git a/Ref/Molecules/NO.xyz b/Ref/Molecules/NO.xyz
deleted file mode 100644
index 1f86f39..0000000
--- a/Ref/Molecules/NO.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,2
-N
-O,1,r
-
-r=1.15122729
diff --git a/Ref/Molecules/Na2.xyz b/Ref/Molecules/Na2.xyz
deleted file mode 100644
index ff75052..0000000
--- a/Ref/Molecules/Na2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-Na
-Na,1,R
-
-R=3.0149584
diff --git a/Ref/Molecules/NaCl.xyz b/Ref/Molecules/NaCl.xyz
deleted file mode 100644
index e2798f9..0000000
--- a/Ref/Molecules/NaCl.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-Na
-Cl,1,NaCl
-
-NaCl=2.3607642
diff --git a/Ref/Molecules/O2.xyz b/Ref/Molecules/O2.xyz
deleted file mode 100644
index bb98a4e..0000000
--- a/Ref/Molecules/O2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,3
-O
-O,1,r
-
-r=1.20639068
diff --git a/Ref/Molecules/OH.xyz b/Ref/Molecules/OH.xyz
deleted file mode 100644
index 76ec52a..0000000
--- a/Ref/Molecules/OH.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,2
-O
-H,1,ROH
-
-ROH=0.97613331
diff --git a/Ref/Molecules/P2.xyz b/Ref/Molecules/P2.xyz
deleted file mode 100644
index c26204e..0000000
--- a/Ref/Molecules/P2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-P
-P,1,PP
-
-PP=1.8953162
diff --git a/Ref/Molecules/PH2.xyz b/Ref/Molecules/PH2.xyz
deleted file mode 100644
index 0275b1f..0000000
--- a/Ref/Molecules/PH2.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,2
-P
-X,1,1.
-H,1,R,2,A
-H,1,R,2,A,3,180.,0
-
-R=1.42692167
-A=45.79311753
diff --git a/Ref/Molecules/PH3.xyz b/Ref/Molecules/PH3.xyz
deleted file mode 100644
index 20b547a..0000000
--- a/Ref/Molecules/PH3.xyz
+++ /dev/null
@@ -1,9 +0,0 @@
-0,1
-P
-X,1,1.
-H,1,R,2,BETA
-H,1,R,2,BETA,3,120.,0
-H,1,R,2,BETA,3,-120.,0
-
-R=1.42205572
-BETA=122.9486097
diff --git a/Ref/Molecules/S2.xyz b/Ref/Molecules/S2.xyz
deleted file mode 100644
index 308489a..0000000
--- a/Ref/Molecules/S2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,3
-S
-S,1,R
-
-R=1.91215538
diff --git a/Ref/Molecules/SO.xyz b/Ref/Molecules/SO.xyz
deleted file mode 100644
index a33a9f8..0000000
--- a/Ref/Molecules/SO.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,3
-O
-S,1,OS
-
-OS=1.49681906
diff --git a/Ref/Molecules/SO2.xyz b/Ref/Molecules/SO2.xyz
deleted file mode 100644
index 871d47f..0000000
--- a/Ref/Molecules/SO2.xyz
+++ /dev/null
@@ -1,7 +0,0 @@
-0,1
-S
-O,1,SO
-O,1,SO,2,OSO
-
-SO=1.44255426
-OSO=119.22404594
diff --git a/Ref/Molecules/Si2.xyz b/Ref/Molecules/Si2.xyz
deleted file mode 100644
index dda436d..0000000
--- a/Ref/Molecules/Si2.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,3
-Si
-Si,1,R
-
-R=2.27042797
diff --git a/Ref/Molecules/Si2H6.xyz b/Ref/Molecules/Si2H6.xyz
deleted file mode 100644
index 274aac7..0000000
--- a/Ref/Molecules/Si2H6.xyz
+++ /dev/null
@@ -1,13 +0,0 @@
-0,1
-Si
-Si,1,R
-H,1,SIH,2,SICC
-H,1,SIH,2,SICC,3,120.,0
-H,1,SIH,2,SICC,3,-120.,0
-H,2,SIH,1,SICC,3,180.,0
-H,2,SIH,1,SICC,6,120.,0
-H,2,SIH,1,SICC,6,-120.,0
-
-SICC=110.49912192
-SIH=1.48548901
-R=2.35421744
diff --git a/Ref/Molecules/SiH2_1A1.xyz b/Ref/Molecules/SiH2_1A1.xyz
deleted file mode 100644
index 28709e2..0000000
--- a/Ref/Molecules/SiH2_1A1.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,1
-Si
-X,1,1.
-H,1,R,2,A
-H,1,R,2,A,3,180.,0
-
-R=1.52561661
-A=45.67372696
diff --git a/Ref/Molecules/SiH2_3B1.xyz b/Ref/Molecules/SiH2_3B1.xyz
deleted file mode 100644
index f168c72..0000000
--- a/Ref/Molecules/SiH2_3B1.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,3
-Si
-X,1,1.
-H,1,R,2,A
-H,1,R,2,A,3,180.,0
-
-R=1.48656291
-A=59.20730743
diff --git a/Ref/Molecules/SiH3.xyz b/Ref/Molecules/SiH3.xyz
deleted file mode 100644
index a723889..0000000
--- a/Ref/Molecules/SiH3.xyz
+++ /dev/null
@@ -1,9 +0,0 @@
-0,2
-Si
-X,1,1.
-H,1,R,2,BETA
-H,1,R,2,BETA,3,120.,0
-H,1,R,2,BETA,3,-120.,0
-
-R=1.48480778
-BETA=107.89090342
diff --git a/Ref/Molecules/SiH4.xyz b/Ref/Molecules/SiH4.xyz
deleted file mode 100644
index 709b96c..0000000
--- a/Ref/Molecules/SiH4.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-0,1
-Si
-H,1,R
-H,1,R,2,109.47122063
-H,1,R,2,109.47122063,3,120.,0
-H,1,R,2,109.47122063,3,-120.,0
-
-R=1.48241986
diff --git a/Ref/Molecules/SiO.xyz b/Ref/Molecules/SiO.xyz
deleted file mode 100644
index a8d5aab..0000000
--- a/Ref/Molecules/SiO.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-0,1
-Si
-O,1,sio
-
-sio=1.51282579
diff --git a/Ref/Molecules/list_molecules b/Ref/Molecules/list_molecules
deleted file mode 100644
index ddf74ae..0000000
--- a/Ref/Molecules/list_molecules
+++ /dev/null
@@ -1,57 +0,0 @@
-list_mol="
-BeH       
-C2H2      
-C2H4      
-C2H6      
-CH        
-CH2_1A1   
-CH2_3B1   
-CH3       
-CH3Cl     
-CH4       
-CN        
-CO        
-CO2       
-CS        
-Cl2       
-ClF       
-ClO       
-F2        
-H2CO      
-H2O       
-H2O2      
-H2S       
-H3COH     
-H3CSH     
-HCN       
-HCO       
-HCl       
-HF        
-HOCl      
-Li2       
-LiF       
-LiH       
-N2        
-N2H4      
-NH        
-NH2       
-NH3       
-NO        
-Na2       
-NaCl      
-O2        
-OH        
-P2        
-PH2       
-PH3       
-S2        
-SO        
-SO2       
-Si2       
-Si2H6     
-SiH2_1A1  
-SiH2_3B1  
-SiH3      
-SiH4      
-SiO       
-"