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This commit is contained in:
Emmanuel Giner 2018-12-19 12:49:56 +01:00
parent f5bec72ba0
commit 5c0321dfbf
201 changed files with 536 additions and 0 deletions
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3
Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0334913720 -0.0314044883
0.000001 0.000001 -0.0334110432 -0.0314141945

2
Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0333595620

3
Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0316156035
0.000001 0.000001 -0.0316301926

3
Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0329839120 -0.0308291854
0.000001 0.000001 -0.0329810432 -0.0308327741

2
Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0328435078

3
Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0309018978
0.000001 0.000001 -0.0309058663

3
Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0830413147 -0.0827202255
0.000001 0.000001 -0.0831932125 -0.0831580758

2
Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0849995981

3
Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0841454423
0.000001 0.000001 -0.0844972150

3
Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0843373095 -0.0837835814
0.000001 0.000001 -0.0845094304 -0.0843418756

2
Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0864091926

3
Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0853017555
0.000001 0.000001 -0.0857644342

3
Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0858856653 -0.0852908847
0.000001 0.000001 -0.0860614958 -0.0859077264

2
Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0880487061

3
Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0869016089
0.000001 0.000001 -0.0874225398

3
Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0418131528 -0.0409212445
0.000001 0.000001 -0.0418520233 -0.0410206115

2
Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0428595974

3
Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0416224541
0.000001 0.000001 -0.0417000099

3
Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0397090909 -0.0393382976
0.000001 0.000001 -0.0397462459 -0.0394229787

2
Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0408041037

3
Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0400498133
0.000001 0.000001 -0.0401159842

3
Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3163540414 -0.3783645051
0.000001 0.000001 -0.3163530824 -0.3783617826

2
Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.3166216670

3
Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3786144817
0.000001 0.000001 -0.3786126601

3
Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0418698190 -0.0411239817
0.000001 0.000001 -0.0419258124 -0.0412694137

2
Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0431407918

3
Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0420034274
0.000001 0.000001 -0.0421192719

3
Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0435682988 -0.0425385079
0.000001 0.000001 -0.0436475682 -0.0427712720

2
Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0449201568

3
Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0435010286
0.000001 0.000001 -0.0436886902

3
Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0403633835 -0.0396414707
0.000001 0.000001 -0.0403873452 -0.0396917720

2
Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0413330236

3
Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0402562024
0.000001 0.000001 -0.0402946019

3
Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0893788935 -0.0900922424
0.000001 0.000001 -0.0895040528 -0.0904539800

2
Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0912622808

3
Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0914816627
0.000001 0.000001 -0.0917698760

3
Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1573935900 -0.1646368959
0.000001 0.000001 -0.1575485383 -0.1653943041

2
Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.1599940475

3
Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1669704436
0.000001 0.000001 -0.1676155784

3
Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0993645754 -0.1023411397
0.000001 0.000001 -0.0994741098 -0.1027156603

2
Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.1011940074

3
Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1038557350
0.000001 0.000001 -0.1041569264

3
Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3022843098 -0.3499028909
0.000001 0.000001 -0.3024623711 -0.3504331536

2
Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.3044250300

3
Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3514515072
0.000001 0.000001 -0.3518833082

3
Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0391120436 -0.0383612468
0.000001 0.000001 -0.0391217833 -0.0383775223

2
Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0399507934

3
Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0388318844
0.000001 0.000001 -0.0388437968

3
Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.5437289886 -0.6500369601
0.000001 0.000001 -0.5439441589 -0.6509706229

2
Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.5463537745

3
Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.6522393171
0.000001 0.000001 -0.6530269890

3
Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3391893850 -0.3973320241
0.000001 0.000001 -0.3393119135 -0.3979366949

2
Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.3415421658

3
Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3994336273
0.000001 0.000001 -0.3999500115

3
Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3291014472 -0.3847228193
0.000001 0.000001 -0.3292424797 -0.3853447021

2
Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.3314613406

3
Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3867493061
0.000001 0.000001 -0.3872732128

3
Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.2698718387 -0.3223864694
0.000001 0.000001 -0.2699339847 -0.3225634525

2
Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.2715730993

3
Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3237101552
0.000001 0.000001 -0.3238471121

3
Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1343180187 -0.1441594190
0.000001 0.000001 -0.1343850159 -0.1445537800

2
Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.1362903473

3
Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1460698445
0.000001 0.000001 -0.1464129811

3
Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0656094089 -0.0702381459
0.000001 0.000001 -0.0656337602 -0.0703243387

2
Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0668752551

3
Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0713942535
0.000001 0.000001 -0.0714603801

3
Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1001955355 -0.1027988338
0.000001 0.000001 -0.1003304454 -0.1032939845

2
Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.1022556869

3
Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1044854922
0.000001 0.000001 -0.1048952815

3
Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1186213295 -0.1236545787
0.000001 0.000001 -0.1187068036 -0.1241096973

2
Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.1207531841

3
Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1255424916
0.000001 0.000001 -0.1259388153

3
Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0604067415 -0.0625068703
0.000001 0.000001 -0.0604687973 -0.0627099244

2
Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0617728354

3
Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0636801275
0.000001 0.000001 -0.0638383694

3
Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.2610388522 -0.3083547747
0.000001 0.000001 -0.2611232952 -0.3085933340

2
Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.2626564817

3
Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3095275586
0.000001 0.000001 -0.3097189283

3
Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.1024367861 -0.1048236630
0.000001 0.000001 -0.1025636963 -0.1053391045

2
Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA Normal file
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@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.1046418916

3
Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1066260122
0.000001 0.000001 -0.1070648505

3
Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3060035968 -0.3632382936
0.000001 0.000001 -0.3060035799 -0.3632382992

2
Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.3060652147

3
Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3632948256
0.000001 0.000001 -0.3632948476

3
Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0903217274 -0.0913394282
0.000001 0.000001 -0.0904565864 -0.0917517175

2
Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0922521979

3
Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0928227646
0.000001 0.000001 -0.0931527564

3
Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0990461979 -0.1018123299
0.000001 0.000001 -0.0991530150 -0.1022143946

2
Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.1010176480

3
Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.1034265984
0.000001 0.000001 -0.1037604316

3
Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.2717406829 -0.3244747776
0.000001 0.000001 -0.2718131706 -0.3247069787

2
Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.2733508003

3
Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3257739769
0.000001 0.000001 -0.3259580663

3
Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0688159245 -0.0736933802
0.000001 0.000001 -0.0688641021 -0.0738713009

2
Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.0700725302

3
Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.0748897417
0.000001 0.000001 -0.0750259712

3
Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.3328816296 -0.3979654546
0.000001 0.000001 -0.3328828019 -0.3979690974

2
Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA Normal file
View File

@ -0,0 +1,2 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.000001 -0.3332313640

3
Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF PBE_HF
0.000001 0.0000001 -0.3982917321
0.000001 0.000001 -0.3982944488

3
Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ Normal file
View File

@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001
0.000001 0.000001

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