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added data G2 VDZ

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This commit is contained in:
eginer 2018-12-13 20:27:45 +01:00
parent db6c20b3b9
commit d8efcb955f
67 changed files with 402 additions and 0 deletions
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6
Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0450857221
0.000001 -0.0450862187
0.00001 -0.0450890884
0.0001 -0.0450879314
0.001 -0.0450972828

6
Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0413655129
0.000001 -0.0413681718
0.00001 -0.0413699181
0.0001 -0.0413744540
0.001 -0.0413744540

6
Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1449203116
0.000001 -0.1449217973
0.00001 -0.1449416964
0.0001 -0.1450216258
0.001 -0.1451021493

6
Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1515341742
0.000001 -0.1515343599
0.00001 -0.1515567078
0.0001 -0.1516352818
0.001 -0.1517684307

6
Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1592559898
0.000001 -0.1592572259
0.00001 -0.1592757395
0.0001 -0.1593679561
0.001 -0.1595421453

6
Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0731380911
0.000001 -0.0731379298
0.00001 -0.0731390345
0.0001 -0.0731653815
0.001 -0.0732697021

6
Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0693894606
0.000001 -0.0693888396
0.00001 -0.0693888074
0.0001 -0.0694010251
0.001 -0.0695554846

6
Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.4076488114
0.000001 -0.4076564007
0.00001 -0.4076803217
0.0001 -0.4077442718
0.001 -0.4078582264

6
Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0769932222
0.000001 -0.0769934608
0.00001 -0.0769911136
0.0001 -0.0770187959
0.001 -0.0771902701

6
Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0829219993
0.000001 -0.0829206875
0.00001 -0.0829141783
0.0001 -0.0829428677
0.001 -0.0830647673

6
Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0667190040
0.000001 -0.0667192480
0.00001 -0.0667206981
0.0001 -0.0667464443
0.001 -0.0668530503

6
Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1482240768
0.000001 -0.1482263076
0.00001 -0.1482459647
0.0001 -0.1483336054
0.001 -0.1484893108

6
Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2667407589
0.000001 -0.2667465949
0.00001 -0.2667865072
0.0001 -0.2668457886
0.001 -0.2669596581

6
Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1652389156
0.000001 -0.1652426296
0.00001 -0.1652688499
0.0001 -0.1653393263
0.001 -0.1654076984

6
Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.3748774837
0.000001 -0.3748816371
0.00001 -0.3749162490
0.0001 -0.3749675251
0.001 -0.3751263217

6
Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0592811260
0.000001 -0.0592805429
0.00001 -0.0592805484
0.0001 -0.0592908204
0.001 -0.0593558182

6
Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.6571371122
0.000001 -0.6571502857
0.00001 -0.6571808875
0.0001 -0.6572191333
0.001 -0.6573440824

6
Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.4439167031
0.000001 -0.4439243666
0.00001 -0.4439441673
0.0001 -0.4440023843
0.001 -0.4441032357

6
Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.4249119865
0.000001 -0.4249211877
0.00001 -0.4249456596
0.0001 -0.4249891842
0.001 -0.4251434470

6
Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.3249918254
0.000001 -0.3249921243
0.00001 -0.3250112300
0.0001 -0.3250166559
0.001 -0.3250552574

6
Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2296536616
0.000001 -0.2296582261
0.00001 -0.2296600282
0.0001 -0.2296995238
0.001 -0.2298441556

6
Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1122099683
0.000001 -0.1122113833
0.00001 -0.1122157235
0.0001 -0.1122139677
0.001 -0.1123112319

6
Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1742526841
0.000001 -0.1742567196
0.00001 -0.1742726539
0.0001 -0.1743354158
0.001 -0.1744338970

6
Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2063242273
0.000001 -0.2063294072
0.00001 -0.2063521701
0.0001 -0.2064350687
0.001 -0.2065817984

6
Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1079802082
0.000001 -0.1079802918
0.00001 -0.1079788068
0.0001 -0.1079935933
0.001 -0.1080709515

6
Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.3142034719
0.000001 -0.3142035074
0.00001 -0.3142091006
0.0001 -0.3142251045
0.001 -0.3143292107

6
Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1835096444
0.000001 -0.1835149398
0.00001 -0.1835310338
0.0001 -0.1835994406
0.001 -0.1837364730

6
Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.3915050305
0.000001 -0.3915115788
0.00001 -0.3915376265
0.0001 -0.3916051474
0.001 -0.3917192567

6
Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1545945332
0.000001 -0.1545975590
0.00001 -0.1546165628
0.0001 -0.1546912273
0.001 -0.1547704008

6
Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1687628315
0.000001 -0.1687671202
0.00001 -0.1687873653
0.0001 -0.1688513535
0.001 -0.1689658301

6
Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.3309225100
0.000001 -0.3309228206
0.00001 -0.3309397745
0.0001 -0.3309537243
0.001 -0.3310177508

6
Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1210504571
0.000001 -0.1210504427
0.00001 -0.1210512766
0.0001 -0.1210581812
0.001 -0.1211248421

6
Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.4315851327
0.000001 -0.4315939456
0.00001 -0.4316208516
0.0001 -0.4316801926
0.001 -0.4317954398

6
Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001
0.000001
0.00001
0.0001
0.001

6
Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0747246940
0.000001 -0.0747279383
0.00001 -0.0747327446
0.0001 -0.0747334014
0.001 -0.0747334014

6
Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1596824019
0.000001 -0.1596841766
0.00001 -0.1596889064
0.0001 -0.1597028513
0.001 -0.1597199474

6
Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0417617768
0.000001 -0.0417620861
0.00001 -0.0417642862
0.0001 -0.0417651205
0.001 -0.0417715517

6
Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001
0.000001
0.00001
0.0001
0.001

6
Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1824536635
0.000001 -0.1824585141
0.00001 -0.1824813114
0.0001 -0.1825806919
0.001 -0.1826898049

6
Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1643659515
0.000001 -0.1643698328
0.00001 -0.1644007595
0.0001 -0.1644879402
0.001 -0.1645660682

6
Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0878843416
0.000001 -0.0878842579
0.00001 -0.0878834669
0.0001 -0.0878974247
0.001 -0.0880330007

6
Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0950136899
0.000001 -0.0950141443
0.00001 -0.0950103475
0.0001 -0.0950379633
0.001 -0.0951265162

6
Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0794958513
0.000001 -0.0794959247
0.00001 -0.0794962400
0.0001 -0.0795131615
0.001 -0.0795705911

6
Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1782325199
0.000001 -0.1782364673
0.00001 -0.1782573930
0.0001 -0.1783193821
0.001 -0.1784191368

6
Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0699521872
0.000001 -0.0699513195
0.00001 -0.0699544457
0.0001 -0.0699522971
0.001 -0.0699537359

6
Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.4953961778
0.000001 -0.4953984331
0.00001 -0.4954366489
0.0001 -0.4954767681
0.001 -0.4954641514

6
Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.5824798758
0.000001 -0.5824863532
0.00001 -0.5825125986
0.0001 -0.5825374270
0.001 -0.5825876104

6
Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001
0.000001
0.00001
0.0001
0.001

6
Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1924200191
0.000001 -0.1924225616
0.00001 -0.1924405157
0.0001 -0.1924738880
0.001 -0.1924955541

6
Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.1002103463
0.000001 -0.1002109853
0.00001 -0.1002134037
0.0001 -0.1002223646
0.001 -0.1003358248

6
Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.0910218589
0.000001 -0.0910223683
0.00001 -0.0910253864
0.0001 -0.0910258461
0.001 -0.0911274615

6
Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.5842369195
0.000001 -0.5842452482
0.00001 -0.5842779259
0.0001 -0.5843442892
0.001 -0.5843809708

6
Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2942471723
0.000001 -0.2942476391
0.00001 -0.2942539993
0.0001 -0.2942830491
0.001 -0.2943543145

6
Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2988630395
0.000001 -0.2988625452
0.00001 -0.2988677113
0.0001 -0.2988959404
0.001 -0.2989964286

6
Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2822696445
0.000001 -0.2822703829
0.00001 -0.2822849172
0.0001 -0.2822881860
0.001 -0.2822750053

6
Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.6165716694
0.000001 -0.6165800225
0.00001 -0.6166206098
0.0001 -0.6166442821
0.001 -0.6168276880

6
Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.5087909953
0.000001 -0.5088037314
0.00001 -0.5088647668
0.0001 -0.5089405084
0.001 -0.5090234902

6
Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.4047241522
0.000001 -0.4047304402
0.00001 -0.4047586291
0.0001 -0.4048043416
0.001 -0.4048268357

6
Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.3030235943
0.000001 -0.3030240948
0.00001 -0.3030395360
0.0001 -0.3030448927
0.001 -0.3032261562

6
Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.5726120576
0.000001 -0.5726205613
0.00001 -0.5726510762
0.0001 -0.5727184616
0.001 -0.5728237520

6
Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.5502585727
0.000001 -0.5502626230
0.00001 -0.5502737239
0.0001 -0.5503069237
0.001 -0.5503988288

6
Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2812095337
0.000001 -0.2812096480
0.00001 -0.2812117662
0.0001 -0.2812358642
0.001 -0.2813165783

6
Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2781646668
0.000001 -0.2781647820
0.00001 -0.2781717972
0.0001 -0.2781837640
0.001 -0.2782453599

6
Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2836384133
0.000001 -0.2836390724
0.00001 -0.2836449178
0.0001 -0.2836819404
0.001 -0.2838788558

6
Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2881348910
0.000001 -0.2881350255
0.00001 -0.2881476794
0.0001 -0.2881768672
0.001 -0.2882763782

6
Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.3770581023
0.000001 -0.3770629587
0.00001 -0.3770712248
0.0001 -0.3771431859
0.001 -0.3772439671

6
Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 -0.2714232126
0.000001 -0.2714234422
0.00001 -0.2714261091
0.0001 -0.2714364775
0.001 -0.2715015425