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Emmanuel Giner 2018-12-19 12:47:52 +01:00
parent cd437fca20
commit f5bec72ba0
202 changed files with 1206 additions and 0 deletions
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Data/data_sr_dft_new/data_G2_VDZ.tar Normal file
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Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0445078345 -0.0384544665
0.000001 0.000001 -0.0445194187 -0.0384582955
0.000001 0.00001 -0.0444175303 -0.0385034324
0.000001 0.0001 -0.0445231652 -0.0387956070
0.000001 0.001 -0.0447154599 -0.0393530479

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Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0450857221
0.000001 0.000001 -0.0450862187
0.00001 0.00001 -0.0450890884
0.0001 0.0001 -0.0450879314
0.001 0.001 -0.0450972828

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Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0388560691
0.000001 0.000001 -0.0388596831
0.000001 0.00001 -0.0388999946
0.000001 0.0001 -0.0391478506
0.000001 0.001 -0.0396087891

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Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0409687694 -0.0350720971
0.000001 0.000001 -0.0409631634 -0.0350713102
0.000001 0.00001 -0.0410211952 -0.0351380619
0.000001 0.0001 -0.0410933938 -0.0353464205
0.000001 0.001 -0.0410933938 -0.0353464205

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

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Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0351844732
0.000001 0.000001 -0.0351849302
0.000001 0.00001 -0.0352408317
0.000001 0.0001 -0.0354176476
0.000001 0.001 -0.0354176476

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Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1429243914 -0.1327955203
0.000001 0.000001 -0.1430088013 -0.1331397599
0.000001 0.00001 -0.1431348322 -0.1337865801
0.000001 0.0001 -0.1437514766 -0.1363913057
0.000001 0.001 -0.1448307102 -0.1429227709

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

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Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1344201081
0.000001 0.000001 -0.1347111175
0.000001 0.00001 -0.1352716768
0.000001 0.0001 -0.1374321515
0.000001 0.001 -0.1430418877

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Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1491025592 -0.1379575218
0.000001 0.000001 -0.1492334713 -0.1385588773
0.000001 0.00001 -0.1493744351 -0.1394056043
0.000001 0.0001 -0.1503030258 -0.1430704464
0.000001 0.001 -0.1514467497 -0.1509410444

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Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1515341742
0.000001 0.000001 -0.1515343599
0.00001 0.00001 -0.1515567078
0.0001 0.0001 -0.1516352818
0.001 0.001 -0.1517684307

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Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1399272966
0.000001 0.000001 -0.1404401885
0.000001 0.00001 -0.1411851710
0.000001 0.0001 -0.1441826694
0.000001 0.001 -0.1510385739

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Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1564455293 -0.1445922367
0.000001 0.000001 -0.1565879177 -0.1453560648
0.000001 0.00001 -0.1566871729 -0.1461774313
0.000001 0.0001 -0.1578551474 -0.1506624453
0.000001 0.001 -0.1591342765 -0.1602156111

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

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Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1468788987
0.000001 0.000001 -0.1475439842
0.000001 0.00001 -0.1483014539
0.000001 0.0001 -0.1519329856
0.000001 0.001 -0.1603374084

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Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0719231640 -0.0647030704
0.000001 0.000001 -0.0719349010 -0.0647600330
0.000001 0.00001 -0.0719764479 -0.0650170523
0.000001 0.0001 -0.0721533821 -0.0657900423
0.000001 0.001 -0.0729796954 -0.0697442528

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Data/data_sr_dft_new/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 0.0000001 -0.0731380911
0.000001 0.000001 -0.0731379298
0.00001 0.00001 -0.0731390345
0.0001 0.0001 -0.0731653815
0.001 0.001 -0.0732697021

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Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0656407184
0.000001 0.000001 -0.0656866544
0.000001 0.00001 -0.0659023155
0.000001 0.0001 -0.0665712984
0.000001 0.001 -0.0698735068

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Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0679235861 -0.0609817255
0.000001 0.000001 -0.0679432561 -0.0610435799
0.000001 0.00001 -0.0679780547 -0.0611939982
0.000001 0.0001 -0.0682390433 -0.0620488558
0.000001 0.001 -0.0690356902 -0.0657695545

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Data/data_sr_dft_new/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 0.0000001 -0.0693894606
0.000001 0.000001 -0.0693888396
0.00001 0.00001 -0.0693888074
0.0001 0.0001 -0.0694010251
0.001 0.001 -0.0695554846

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Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0620555375
0.000001 0.000001 -0.0621052475
0.000001 0.00001 -0.0622290383
0.000001 0.0001 -0.0629351178
0.000001 0.001 -0.0660516004

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Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.4059048743 -0.4469295126
0.000001 0.000001 -0.4059820319 -0.4475447425
0.000001 0.00001 -0.4060218693 -0.4482952879
0.000001 0.0001 -0.4064500632 -0.4507808451
0.000001 0.001 -0.4073603984 -0.4585422987

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

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Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.4485292065
0.000001 0.000001 -0.4490864011
0.000001 0.00001 -0.4498109629
0.000001 0.0001 -0.4519687826
0.000001 0.001 -0.4588612502

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Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0753493233 -0.0684833836
0.000001 0.000001 -0.0753787450 -0.0685980412
0.000001 0.00001 -0.0754157974 -0.0688501813
0.000001 0.0001 -0.0757025776 -0.0699863364
0.000001 0.001 -0.0766270525 -0.0743405373

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

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Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0697899004
0.000001 0.000001 -0.0698830529
0.000001 0.00001 -0.0700994179
0.000001 0.0001 -0.0710401470
0.000001 0.001 -0.0746468783

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Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0811602058 -0.0741946673
0.000001 0.000001 -0.0812035622 -0.0743962067
0.000001 0.00001 -0.0812212211 -0.0747669370
0.000001 0.0001 -0.0815597727 -0.0760466128
0.000001 0.001 -0.0826578349 -0.0812554339

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

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Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0756261967
0.000001 0.000001 -0.0757925876
0.000001 0.00001 -0.0761204204
0.000001 0.0001 -0.0771883810
0.000001 0.001 -0.0814756074

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Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0654698180 -0.0580238276
0.000001 0.000001 -0.0654759786 -0.0580454938
0.000001 0.00001 -0.0655154415 -0.0581718929
0.000001 0.0001 -0.0656179152 -0.0586087322
0.000001 0.001 -0.0663789909 -0.0614750238

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

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Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0589426537
0.000001 0.000001 -0.0589593265
0.000001 0.00001 -0.0590605833
0.000001 0.0001 -0.0594273399
0.000001 0.001 -0.0617787252

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Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1464011530 -0.1370019245
0.000001 0.000001 -0.1464539996 -0.1372344011
0.000001 0.00001 -0.1465381870 -0.1377153475
0.000001 0.0001 -0.1469487943 -0.1396574549
0.000001 0.001 -0.1481587539 -0.1463922473

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

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Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1385495070
0.000001 0.000001 -0.1387468694
0.000001 0.00001 -0.1391743228
0.000001 0.0001 -0.1408329068
0.000001 0.001 -0.1465235318

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Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.2649054642 -0.2623258175
0.000001 0.000001 -0.2649940407 -0.2630765434
0.000001 0.00001 -0.2650100406 -0.2637973105
0.000001 0.0001 -0.2656362678 -0.2682143577
0.000001 0.001 -0.2667695050 -0.2776765143

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

6
Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.2643193710
0.000001 0.000001 -0.2649892066
0.000001 0.00001 -0.2656991276
0.000001 0.0001 -0.2694856968
0.000001 0.001 -0.2777625070

6
Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1637541342 -0.1588258594
0.000001 0.000001 -0.1637984822 -0.1590744999
0.000001 0.00001 -0.1638349885 -0.1594597165
0.000001 0.0001 -0.1641592273 -0.1613065490
0.000001 0.001 -0.1651644052 -0.1678923357

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

6
Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1602641049
0.000001 0.000001 -0.1604787191
0.000001 0.00001 -0.1608397197
0.000001 0.0001 -0.1624279465
0.000001 0.001 -0.1680816653

6
Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3735377485 -0.4095684453
0.000001 0.000001 -0.3735904237 -0.4098681618
0.000001 0.00001 -0.3736783187 -0.4105734131
0.000001 0.0001 -0.3737976564 -0.4118263489
0.000001 0.001 -0.3748082961 -0.4183624251

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

6
Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.4107409150
0.000001 0.000001 -0.4110062386
0.000001 0.00001 -0.4116517546
0.000001 0.0001 -0.4128472414
0.000001 0.001 -0.4185025707

6
Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0580165906 -0.0502250228
0.000001 0.000001 -0.0580183030 -0.0502310479
0.000001 0.00001 -0.0580545614 -0.0502893770
0.000001 0.0001 -0.0580805746 -0.0503596736
0.000001 0.001 -0.0586180202 -0.0524701812

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

6
Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ_HF_PBE Normal file
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# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0510701744
0.000001 0.000001 -0.0510753406
0.000001 0.00001 -0.0511131913
0.000001 0.0001 -0.0511690596
0.000001 0.001 -0.0529690909

6
Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.6565264824 -0.7505685991
0.000001 0.000001 -0.6565583816 -0.7511519721
0.000001 0.00001 -0.6565111087 -0.7517032378
0.000001 0.0001 -0.6562772636 -0.7519324432
0.000001 0.001 -0.6569634595 -0.7612316279

6
Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA Normal file
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@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.6571371122
0.000001 0.000001 -0.6571502857
0.00001 0.00001 -0.6571808875
0.0001 0.0001 -0.6572191333
0.001 0.001 -0.6573440824

6
Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.7514965873
0.000001 0.000001 -0.7520406055
0.000001 0.00001 -0.7526154812
0.000001 0.0001 -0.7530450998
0.000001 0.001 -0.7615327358

6
Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.4430537468 -0.4933241062
0.000001 0.000001 -0.4430748341 -0.4937243397
0.000001 0.00001 -0.4430517456 -0.4942250949
0.000001 0.0001 -0.4429287841 -0.4955685064
0.000001 0.001 -0.4438361248 -0.5038189349

6
Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4439167031
0.000001 0.000001 -0.4439243666
0.00001 0.00001 -0.4439441673
0.0001 0.0001 -0.4440023843
0.001 0.001 -0.4441032357

6
Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.4945387462
0.000001 0.000001 -0.4949079490
0.000001 0.00001 -0.4954111163
0.000001 0.0001 -0.4968002877
0.000001 0.001 -0.5039946223

6
Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.4238968035 -0.4698345474
0.000001 0.000001 -0.4239345144 -0.4702691798
0.000001 0.00001 -0.4239126167 -0.4707551176
0.000001 0.0001 -0.4237981082 -0.4716862569
0.000001 0.001 -0.4247778546 -0.4808517618

6
Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4249119865
0.000001 0.000001 -0.4249211877
0.00001 0.00001 -0.4249456596
0.0001 0.0001 -0.4249891842
0.001 0.001 -0.4251434470

6
Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.4711296921
0.000001 0.000001 -0.4715222673
0.000001 0.00001 -0.4720162436
0.000001 0.0001 -0.4730209438
0.000001 0.001 -0.4810724427

6
Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3242899900 -0.3700048905
0.000001 0.000001 -0.3242914197 -0.3700313910
0.000001 0.00001 -0.3243119911 -0.3702386286
0.000001 0.0001 -0.3243391541 -0.3704750576
0.000001 0.001 -0.3243369577 -0.3733206415

6
Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3249918254
0.000001 0.000001 -0.3249921243
0.00001 0.00001 -0.3250112300
0.0001 0.0001 -0.3250166559
0.001 0.001 -0.3250552574

6
Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3708028390
0.000001 0.000001 -0.3708274752
0.000001 0.00001 -0.3710132712
0.000001 0.0001 -0.3712282180
0.000001 0.001 -0.3739346084

6
Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.2286541301 -0.2345770764
0.000001 0.000001 -0.2286800810 -0.2348909623
0.000001 0.00001 -0.2286847065 -0.2352673644
0.000001 0.0001 -0.2288204845 -0.2379194208
0.000001 0.001 -0.2294085016 -0.2451682580

6
Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2296536616
0.000001 0.000001 -0.2296582261
0.00001 0.00001 -0.2296600282
0.0001 0.0001 -0.2296995238
0.001 0.001 -0.2298441556

6
Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.2359191530
0.000001 0.000001 -0.2361993320
0.000001 0.00001 -0.2365614145
0.000001 0.0001 -0.2389907296
0.000001 0.001 -0.2453561465

6
Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1112863483 -0.1133256024
0.000001 0.000001 -0.1112920339 -0.1133749112
0.000001 0.00001 -0.1112942415 -0.1134210311
0.000001 0.0001 -0.1113051261 -0.1139523029
0.000001 0.001 -0.1113969601 -0.1172595220

6
Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1122099683
0.000001 0.000001 -0.1122113833
0.00001 0.00001 -0.1122157235
0.0001 0.0001 -0.1122139677
0.001 0.001 -0.1123112319

6
Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1143721698
0.000001 0.000001 -0.1144145910
0.000001 0.00001 -0.1144591337
0.000001 0.0001 -0.1149659793
0.000001 0.001 -0.1179478985

6
Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1723590962 -0.1667343514
0.000001 0.000001 -0.1724273659 -0.1671664248
0.000001 0.00001 -0.1724833074 -0.1677094792
0.000001 0.0001 -0.1730330851 -0.1705991101
0.000001 0.001 -0.1741791182 -0.1783521855

6
Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1742526841
0.000001 0.000001 -0.1742567196
0.00001 0.00001 -0.1742726539
0.0001 0.0001 -0.1743354158
0.001 0.001 -0.1744338970

6
Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1684769034
0.000001 0.000001 -0.1688557388
0.000001 0.00001 -0.1693625288
0.000001 0.0001 -0.1718296150
0.000001 0.001 -0.1784647358

6
Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.2049433452 -0.2027925507
0.000001 0.000001 -0.2049859524 -0.2032509722
0.000001 0.00001 -0.2049359167 -0.2036759737
0.000001 0.0001 -0.2053523037 -0.2069171911
0.000001 0.001 -0.2063360624 -0.2163839413

6
Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2063242273
0.000001 0.000001 -0.2063294072
0.00001 0.00001 -0.2063521701
0.0001 0.0001 -0.2064350687
0.001 0.001 -0.2065817984

6
Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.2043034224
0.000001 0.000001 -0.2047211485
0.000001 0.00001 -0.2051882698
0.000001 0.0001 -0.2080284345
0.000001 0.001 -0.2164004963

6
Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1070316967 -0.1057273547
0.000001 0.000001 -0.1070463292 -0.1058240301
0.000001 0.00001 -0.1070624961 -0.1060374802
0.000001 0.0001 -0.1072856939 -0.1072987342
0.000001 0.001 -0.1076859978 -0.1115490789

6
Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1079802082
0.000001 0.000001 -0.1079802918
0.00001 0.00001 -0.1079788068
0.0001 0.0001 -0.1079935933
0.001 0.001 -0.1080709515

6
Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1067190174
0.000001 0.000001 -0.1068017215
0.000001 0.00001 -0.1069843510
0.000001 0.0001 -0.1080589498
0.000001 0.001 -0.1118521015

6
Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3131969487 -0.3531846724
0.000001 0.000001 -0.3132158545 -0.3533057257
0.000001 0.00001 -0.3132564558 -0.3536189132
0.000001 0.0001 -0.3133243267 -0.3543840799
0.000001 0.001 -0.3138296814 -0.3587094197

6
Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3142034719
0.000001 0.000001 -0.3142035074
0.00001 0.00001 -0.3142091006
0.0001 0.0001 -0.3142251045
0.001 0.001 -0.3143292107

6
Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3540875056
0.000001 0.000001 -0.3541933513
0.000001 0.00001 -0.3544755646
0.000001 0.0001 -0.3551867421
0.000001 0.001 -0.3590972544

6
Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1813391357 -0.1748819494
0.000001 0.000001 -0.1814093476 -0.1754158880
0.000001 0.00001 -0.1814407536 -0.1760488720
0.000001 0.0001 -0.1821253520 -0.1794723354
0.000001 0.001 -0.1834063557 -0.1889987323

6
Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1835096444
0.000001 0.000001 -0.1835149398
0.00001 0.00001 -0.1835310338
0.0001 0.0001 -0.1835994406
0.001 0.001 -0.1837364730

6
Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1768484127
0.000001 0.000001 -0.1773279918
0.000001 0.00001 -0.1779423777
0.000001 0.0001 -0.1808272640
0.000001 0.001 -0.1891154785

6
Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3894888456 -0.4246359617
0.000001 0.000001 -0.3895625780 -0.4252177038
0.000001 0.00001 -0.3895854080 -0.4260088190
0.000001 0.0001 -0.3902666711 -0.4292157732
0.000001 0.001 -0.3914115858 -0.4387831933

6
Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3915050305
0.000001 0.000001 -0.3915115788
0.00001 0.00001 -0.3915376265
0.0001 0.0001 -0.3916051474
0.001 0.001 -0.3917192567

6
Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.4263696292
0.000001 0.000001 -0.4269019085
0.000001 0.00001 -0.4276859277
0.000001 0.0001 -0.4303972677
0.000001 0.001 -0.4389056820

6
Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1528406985 -0.1447106466
0.000001 0.000001 -0.1529021463 -0.1450186832
0.000001 0.00001 -0.1529656717 -0.1455202522
0.000001 0.0001 -0.1533199485 -0.1473375559
0.000001 0.001 -0.1546157272 -0.1547061551

6
Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1545945332
0.000001 0.000001 -0.1545975590
0.00001 0.00001 -0.1546165628
0.0001 0.0001 -0.1546912273
0.001 0.001 -0.1547704008

6
Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1462702206
0.000001 0.000001 -0.1465342120
0.000001 0.00001 -0.1469948945
0.000001 0.0001 -0.1485536652
0.000001 0.001 -0.1547580575

6
Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1670192933 -0.1613538259
0.000001 0.000001 -0.1670714480 -0.1616861768
0.000001 0.00001 -0.1670839864 -0.1621026277
0.000001 0.0001 -0.1673954823 -0.1640706655
0.000001 0.001 -0.1686590419 -0.1718753409

6
Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1687628315
0.000001 0.000001 -0.1687671202
0.00001 0.00001 -0.1687873653
0.0001 0.0001 -0.1688513535
0.001 0.001 -0.1689658301

6
Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1630042811
0.000001 0.000001 -0.1632971374
0.000001 0.00001 -0.1637126757
0.000001 0.0001 -0.1654454952
0.000001 0.001 -0.1720510408

6
Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3303066697 -0.3767081474
0.000001 0.000001 -0.3303141425 -0.3767823834
0.000001 0.00001 -0.3303276723 -0.3770266486
0.000001 0.0001 -0.3304809353 -0.3779963870
0.000001 0.001 -0.3304026153 -0.3804864823

6
Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3309225100
0.000001 0.000001 -0.3309228206
0.00001 0.00001 -0.3309397745
0.0001 0.0001 -0.3309537243
0.001 0.001 -0.3310177508

6
Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3774166798
0.000001 0.000001 -0.3774841501
0.000001 0.00001 -0.3777126372
0.000001 0.0001 -0.3785361159
0.000001 0.001 -0.3810472383

6
Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1202792286 -0.1235665059
0.000001 0.000001 -0.1202848250 -0.1236234089
0.000001 0.00001 -0.1202726302 -0.1237126770
0.000001 0.0001 -0.1203892443 -0.1246966718
0.000001 0.001 -0.1205935036 -0.1291487363

6
Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1210504571
0.000001 0.000001 -0.1210504427
0.00001 0.00001 -0.1210512766
0.0001 0.0001 -0.1210581812
0.001 0.001 -0.1211248421

6
Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1244706777
0.000001 0.000001 -0.1245222265
0.000001 0.00001 -0.1246119628
0.000001 0.0001 -0.1254653099
0.000001 0.001 -0.1295558229

6
Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.4305867808 -0.4766339029
0.000001 0.000001 -0.4306157976 -0.4771045297
0.000001 0.00001 -0.4305753389 -0.4776196846
0.000001 0.0001 -0.4306330787 -0.4794357481
0.000001 0.001 -0.4314764728 -0.4884227096

6
Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4315851327
0.000001 0.000001 -0.4315939456
0.00001 0.00001 -0.4316208516
0.0001 0.0001 -0.4316801926
0.001 0.001 -0.4317954398

6
Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ_HF_PBE Normal file
View File

@ -0,0 +1,6 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.4778649244
0.000001 0.000001 -0.4783015697
0.000001 0.00001 -0.4788422742
0.000001 0.0001 -0.4805730099
0.000001 0.001 -0.4885775963

Some files were not shown because too many files have changed in this diff Show More