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eginer 2019-04-09 14:51:49 +02:00
parent 78661ea899
commit 71c7607f9c
41 changed files with 55223 additions and 28092 deletions
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54
Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
View File

@ -1,5 +1,5 @@
Be -14.6585367019 Be -14.6670327918
BeH -15.2341631887 BeH -15.2431905455
C -37.8199644218 C -37.8199644218
C2H2 -77.2536034648 C2H2 -77.2536034648
C2H4 -78.5063388768 C2H4 -78.5063388768
@ -9,33 +9,33 @@ CH2_1A1 -39.0957974576
CH2_3B1 -39.1111682586 CH2_3B1 -39.1111682586
CH3 -39.7931657917 CH3 -39.7931657917
CH3Cl -499.848610192 CH3Cl -499.848610192
CH4 -40.4701938959 CH4 -40.7790265996
CN -92.6383412936 CN -92.5732725519
CO -113.219990032 CO -113.20255983
CO2 -188.414953203 CO2 -188.313146072
CS -435.979479227 CS -435.871876483
Cl -459.923990294 Cl -459.973687347
Cl2 -919.920802819 Cl2 -919.589046254
ClF -559.638071765 ClF -559.850895479
ClO -534.99896492 ClO -535.018180315
F -99.6401033297 F -99.9523985392
F2 -199.326292716 F2 -199.208615401
H -0.49927840342 H -0.72951810962
H2CO -114.393359656 H2CO -114.21852437
H2O -76.3495228696 H2O -76.4160302069
H2O2 -151.400630931 H2O2 -151.302038799
H2S -399.179266256 H2S -399.072012381
H3COH -115.60443958 H3COH -115.734634996
H3CSH -438.446712252 H3CSH -438.23892971
HCN -93.3427418007 HCN -93.3427418007
HCO -113.745130228 HCO -113.745130228
HCl -460.585661739 HCl -460.585661739
HF -100.349637421 HF -100.349637421
HOCl -535.660737039 HOCl -535.660737039
Li -7.4690972535 Li -7.4782922922
Li2 -14.9761774069 Li2 -14.9953645952
LiF -107.315966549 LiF -107.326712198
LiH -8.0566869146 LiH -8.0664856141
Mg -199.897883157 Mg -199.897883157
N -54.5486101657 N -54.5486101657
N2 -109.439416962 N2 -109.439416962
@ -44,9 +44,9 @@ NH -55.171320476
NH2 -55.8210126465 NH2 -55.8210126465
NH3 -56.4976254753 NH3 -56.4976254753
NO -129.77628011 NO -129.77628011
Na -162.101631346 Na -162.177123239
Na2 -324.22916976 Na2 -324.381623381
NaCl -622.172648605 NaCl -622.248019596
O -75.0012773026 O -75.0012773026
O2 -150.177725434 O2 -150.177725434
OH -75.6599267096 OH -75.6599267096

54
Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
View File

@ -1,5 +1,5 @@
Be -14.6585367019 Be -14.6670327918
BeH -15.2341631887 BeH -15.2431905455
C -37.7787255617 C -37.7787255617
C2H2 -77.1739887089 C2H2 -77.1739887089
C2H4 -78.4268831456 C2H4 -78.4268831456
@ -9,33 +9,33 @@ CH2_1A1 -39.0558719121
CH2_3B1 -39.0709621898 CH2_3B1 -39.0709621898
CH3 -39.7534788833 CH3 -39.7534788833
CH3Cl -499.542510012 CH3Cl -499.542510012
CH4 -40.4308451649 CH4 -40.4768386106
CN -92.557074026 CN -92.5339238209
CO -113.138175139 CO -113.121292562
CO2 -188.292464324 CO2 -188.231331178
CS -435.675786109 CS -435.749387604
Cl -459.656784342 Cl -459.669994229
Cl2 -919.387152184 Cl2 -919.321840302
ClF -559.329624267 ClF -559.317244844
ClO -534.690547417 ClO -534.709732817
F -99.5980833837 F -99.6439810361
F2 -199.242631713 F2 -199.166595455
H -0.49927840342 H -0.64585710622
H2CO -114.312315141 H2CO -114.21852437
H2O -76.3081569932 H2O -76.3349856921
H2O2 -151.317714117 H2O2 -151.260672922
H2S -398.916836635 H2S -398.989095567
H3COH -115.523652729 H3COH -115.472205375
H3CSH -438.144524263 H3CSH -438.158142858
HCN -93.2619836772 HCN -93.2619836772
HCO -113.66367518 HCO -113.66367518
HCl -460.319359559 HCl -460.319359559
HF -100.307849803 HF -100.307849803
HOCl -535.352681707 HOCl -535.352681707
Li -7.4690972535 Li -7.4782922922
Li2 -14.9761774069 Li2 -14.9953645952
LiF -107.274265245 LiF -107.285021713
LiH -8.0566869146 LiH -8.0664856141
Mg -199.856082685 Mg -199.856082685
N -54.5063334836 N -54.5063334836
N2 -109.357413837 N2 -109.357413837
@ -44,9 +44,9 @@ NH -55.129840677
NH2 -55.7801325405 NH2 -55.7801325405
NH3 -56.4571223616 NH3 -56.4571223616
NO -129.69367951 NO -129.69367951
Na -162.059382352 Na -162.136379426
Na2 -324.144663085 Na2 -324.300150414
NaCl -621.863962383 NaCl -621.940851017
O -74.9590360848 O -74.9590360848
O2 -150.094389957 O2 -150.094389957
OH -75.6182614555 OH -75.6182614555

54
Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
View File

@ -1,5 +1,5 @@
Be -14.6547566354 Be -14.6681730456
BeH -15.2300587419 BeH -15.2436733126
C -37.8158534001 C -37.8158534001
C2H2 -77.2536825651 C2H2 -77.2536825651
C2H4 -78.5059101577 C2H4 -78.5059101577
@ -9,33 +9,33 @@ CH2_1A1 -39.0944177183
CH2_3B1 -39.108620612 CH2_3B1 -39.108620612
CH3 -39.7918038519 CH3 -39.7918038519
CH3Cl -499.913354805 CH3Cl -499.913354805
CH4 -40.4694910055 CH4 -40.8365475069
CN -92.6404320878 CN -92.5725696615
CO -113.227175937 CO -113.204650624
CO2 -188.430842403 CO2 -188.320331977
CS -436.037578842 CS -435.887765683
Cl -459.987371058 Cl -460.031786962
Cl2 -920.051091782 Cl2 -919.652427018
ClF -559.715190122 ClF -559.981184442
ClO -535.069824591 ClO -535.095298672
F -99.6498610963 F -100.02325821
F2 -199.349431584 F2 -199.218373167
H -0.49927840342 H -0.75265697722
H2CO -114.400628017 H2CO -114.21852437
H2O -76.3563792912 H2O -76.423298568
H2O2 -151.413991663 H2O2 -151.30889522
H2S -399.236836958 H2S -399.085373113
H3COH -115.611243783 H3COH -115.792205698
H3CSH -438.504233159 H3CSH -438.245733913
HCN -93.3461993573 HCN -93.3461993573
HCO -113.751684801 HCO -113.751684801
HCl -460.650456332 HCl -460.650456332
HF -100.36177463 HF -100.36177463
HOCl -535.732644864 HOCl -535.732644864
Li -7.4657074109 Li -7.4792966986
Li2 -14.9687869694 Li2 -14.9968244036
LiF -107.323254303 LiF -107.338162051
LiH -8.0521009602 LiH -8.066208365
Mg -199.934321462 Mg -199.934321462
N -54.545274297 N -54.545274297
N2 -109.446498175 N2 -109.446498175
@ -44,9 +44,9 @@ NH -55.1705547971
NH2 -55.8222055064 NH2 -55.8222055064
NH3 -56.5001901425 NH3 -56.5001901425
NO -129.785471893 NO -129.785471893
Na -162.132745985 Na -162.201162514
Na2 -324.29111598 Na2 -324.429336822
NaCl -622.267310164 NaCl -622.335570435
O -75.0038329071 O -75.0038329071
O2 -150.188981159 O2 -150.188981159
OH -75.6649212788 OH -75.6649212788

54
Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
View File

@ -1,5 +1,5 @@
Be -14.6547566354 Be -14.6681730456
BeH -15.2300587419 BeH -15.2436733126
C -37.7757651496 C -37.7757651496
C2H2 -77.1758679532 C2H2 -77.1758679532
C2H4 -78.428323527 C2H4 -78.428323527
@ -9,33 +9,33 @@ CH2_1A1 -39.0555383975
CH2_3B1 -39.0693215077 CH2_3B1 -39.0693215077
CH3 -39.7530189089 CH3 -39.7530189089
CH3Cl -499.542753959 CH3Cl -499.542753959
CH4 -40.4309814179 CH4 -40.4753135605
CN -92.560705507 CN -92.5340600739
CO -113.146526768 CO -113.124924043
CO2 -188.309366896 CO2 -188.239682808
CS -435.675026159 CS -435.766290176
Cl -459.654858019 Cl -459.669234279
Cl2 -919.386624511 Cl2 -919.319913979
ClF -559.341500365 ClF -559.316717171
ClO -534.695961415 ClO -534.721608915
F -99.6078818509 F -99.6493950335
F2 -199.265939333 F2 -199.176393922
H -0.49927840342 H -0.66916472652
H2CO -114.320577914 H2CO -114.21852437
H2O -76.3151433077 H2O -76.3432484655
H2O2 -151.33130931 H2O2 -151.267659237
H2S -398.914357262 H2S -399.00269076
H3COH -115.531515605 H3COH -115.469726002
H3CSH -438.142999213 H3CSH -438.166005735
HCN -93.2666626058 HCN -93.2666626058
HCO -113.671366935 HCO -113.671366935
HCl -460.318663774 HCl -460.318663774
HF -100.32026148 HF -100.32026148
HOCl -535.359284328 HOCl -535.359284328
Li -7.4657074109 Li -7.4792966986
Li2 -14.9687869694 Li2 -14.9968244036
LiF -107.281890873 LiF -107.296796837
LiH -8.0521009602 LiH -8.066208365
Mg -199.905632425 Mg -199.905632425
N -54.5026215 N -54.5026215
N2 -109.365262933 N2 -109.365262933
@ -44,9 +44,9 @@ NH -55.1291691371
NH2 -55.781617533 NH2 -55.781617533
NH3 -56.4600254032 NH3 -56.4600254032
NO -129.703403381 NO -129.703403381
Na -162.103959558 Na -162.158464658
Na2 -324.233410056 Na2 -324.343949041
NaCl -621.90676827 NaCl -621.961116824
O -74.9612424273 O -74.9612424273
O2 -150.105842245 O2 -150.105842245
OH -75.623249912 OH -75.623249912

18
Big_data/Mixed_core/vdz/data_CC_vdz
View File

@ -1,5 +1,5 @@
Be -14.617407091 Be -14.651820216
BeH -15.189023417 BeH -15.223507088
C -37.760324327 C -37.760324327
C2H2 -77.108707577 C2H2 -77.108707577
C2H4 -78.354582318 C2H4 -78.354582318
@ -32,10 +32,10 @@ HCO -113.57595116
HCl -460.25461199 HCl -460.25461199
HF -100.22815608 HF -100.22815608
HOCl -535.22898901 HOCl -535.22898901
Li -7.4326375328 Li -7.4660244727
Li2 -14.901426259 Li2 -14.969183803
LiF -107.15527695 LiF -107.18994622
LiH -8.0147734794 LiH -8.0486663437
Mg -199.64469782 Mg -199.64469782
N -54.478432936 N -54.478432936
N2 -109.27547265 N2 -109.27547265
@ -44,9 +44,9 @@ NH -55.091448548
NH2 -55.732869714 NH2 -55.732869714
NH3 -56.402462813 NH3 -56.402462813
NO -129.59804235 NO -129.59804235
Na -161.85421262 Na -162.0437134
Na2 -323.7333739 Na2 -324.11354247
NaCl -621.58966258 NaCl -621.77897496
O -74.90989012 O -74.90989012
O2 -149.98528959 O2 -149.98528959
OH -75.559315945 OH -75.559315945

18
Big_data/Mixed_core/vdz/data_CC_vdz_g09
View File

@ -1,5 +1,5 @@
Be -0.14617407091D+02 Be -0.14651820216D+02
BeH -0.15189023417D+02 BeH -0.15223507088D+02
C -0.37760324327D+02 C -0.37760324327D+02
C2H2 -0.77108707577D+02 C2H2 -0.77108707577D+02
C2H4 -0.78354582318D+02 C2H4 -0.78354582318D+02
@ -32,10 +32,10 @@ HCO -0.11357595116D+03
HCl -0.46025461199D+03 HCl -0.46025461199D+03
HF -0.10022815608D+03 HF -0.10022815608D+03
HOCl -0.53522898901D+03 HOCl -0.53522898901D+03
Li -0.74326375328D+01 Li -0.74660244727D+01
Li2 -0.14901426259D+02 Li2 -0.14969183803D+02
LiF -0.10715527695D+03 LiF -0.10718994622D+03
LiH -0.80147734794D+01 LiH -0.80486663437D+01
Mg -0.19964469782D+03 Mg -0.19964469782D+03
N -0.54478432936D+02 N -0.54478432936D+02
N2 -0.10927547265D+03 N2 -0.10927547265D+03
@ -44,9 +44,9 @@ NH -0.55091448548D+02
NH2 -0.55732869714D+02 NH2 -0.55732869714D+02
NH3 -0.56402462813D+02 NH3 -0.56402462813D+02
NO -0.12959804235D+03 NO -0.12959804235D+03
Na -0.16185421262D+03 Na -0.16204371340D+03
Na2 -0.32373337390D+03 Na2 -0.32411354247D+03
NaCl -0.62158966258D+03 NaCl -0.62177897496D+03
O -0.74909890120D+02 O -0.74909890120D+02
O2 -0.14998528959D+03 O2 -0.14998528959D+03
OH -0.75559315945D+02 OH -0.75559315945D+02

18
Big_data/Mixed_core/vdz/data_HF_vdz_g09
View File

@ -1,5 +1,5 @@
Be -14.5723376310 Be -14.5723382053
BeH -15.1494410529 BeH -15.1496023227
C -37.6824178815 C -37.6824178815
C2H2 -76.8259233629 C2H2 -76.8259233629
C2H4 -78.0400754939 C2H4 -78.0400754939
@ -32,10 +32,10 @@ HCO -113.253525917
HCl -460.089423421 HCl -460.089423421
HF -100.019312518 HF -100.019312518
HOCl -534.872707056 HOCl -534.872707056
Li -7.43241987968 Li -7.43241988378
Li2 -14.8698209829 Li2 -14.8707389751
LiF -106.945122949 LiF -106.946392012
LiH -7.98368349655 LiH -7.98396056191
Mg -199.608296959 Mg -199.608296959
N -54.3884142370 N -54.3884142370
N2 -108.953974619 N2 -108.953974619
@ -44,9 +44,9 @@ NH -54.9594292312
NH2 -55.5626036604 NH2 -55.5626036604
NH3 -56.1955077685 NH3 -56.1955077685
NO -129.253576814 NO -129.253576814
Na -161.853026642 Na -161.853030900
Na2 -323.704056379 Na2 -323.704597288
NaCl -621.433617551 NaCl -621.434035744
O -74.7875130746 O -74.7875130746
O2 -149.608298930 O2 -149.608298930
OH -75.3898114897 OH -75.3898114897

54
Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
View File

@ -1,5 +1,5 @@
Be -14.6565890978 Be -14.6685116699
BeH -15.2362237609 BeH -15.2481512202
C -37.8207903811 C -37.8207903811
C2H2 -77.2721155761 C2H2 -77.2721155761
C2H4 -78.5248256147 C2H4 -78.5248256147
@ -9,33 +9,33 @@ CH2_1A1 -39.104198016
CH2_3B1 -39.1185646876 CH2_3B1 -39.1185646876
CH3 -39.8040405376 CH3 -39.8040405376
CH3Cl -499.88292614 CH3Cl -499.88292614
CH4 -40.4828206856 CH4 -40.7443658217
CN -92.6584096714 CN -92.6121233156
CO -113.256690548 CO -113.246556541
CO2 -188.48721834 CO2 -188.428333728
CS -435.996921225 CS -435.85273767
Cl -459.943357339 Cl -459.975987225
Cl2 -919.972652236 Cl2 -919.698222439
ClF -559.72151442 ClF -559.925850766
ClO -535.065717608 ClO -535.075800636
F -99.6873934684 F -99.9516938185
F2 -199.432162449 F2 -199.362747187
H -0.499809811302 H -0.636312010102
H2CO -114.435972479 H2CO -114.33367415
H2O -76.3940812551 H2O -76.4344997688
H2O2 -151.479460079 H2O2 -151.420388485
H2S -399.197911401 H2S -399.056332689
H3COH -115.655313879 H3COH -115.813238421
H3CSH -438.475197052 H3CSH -438.273515859
HCN -93.3670800323 HCN -93.3670800323
HCO -113.785239158 HCO -113.785239158
HCl -460.610476174 HCl -460.610476174
HF -100.408626632 HF -100.408626632
HOCl -535.728104344 HOCl -535.728104344
Li -7.4713065405 Li -7.4792522204
Li2 -14.9815014356 Li2 -14.9972879648
LiF -107.375598934 LiF -107.384143786
LiH -8.0633701183 LiH -8.0713090844
Mg -199.903988539 Mg -199.903988539
N -54.5594959435 N -54.5594959435
N2 -109.472676999 N2 -109.472676999
@ -44,9 +44,9 @@ NH -55.1885846077
NH2 -55.8442392523 NH2 -55.8442392523
NH3 -56.5259034202 NH3 -56.5259034202
NO -129.824467421 NO -129.824467421
Na -162.104742749 Na -162.20624645
Na2 -324.236810896 Na2 -324.439652444
NaCl -622.200677944 NaCl -622.30177997
O -75.0299587082 O -75.0299587082
O2 -150.244445013 O2 -150.244445013
OH -75.6969456514 OH -75.6969456514

54
Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
View File

@ -1,5 +1,5 @@
Be -14.6565890978 Be -14.6685116699
BeH -15.2362237609 BeH -15.2481512202
C -37.7888892892 C -37.7888892892
C2H2 -77.215991845 C2H2 -77.215991845
C2H4 -78.4692337595 C2H4 -78.4692337595
@ -9,33 +9,33 @@ CH2_1A1 -39.0751920602
CH2_3B1 -39.0898235194 CH2_3B1 -39.0898235194
CH3 -39.7761509683 CH3 -39.7761509683
CH3Cl -499.615194937 CH3Cl -499.615194937
CH4 -40.4555721629 CH4 -40.4791497926
CN -92.5984291569 CN -92.5848747929
CO -113.19605254 CO -113.186576027
CO2 -188.397776804 CO2 -188.36769572
CS -435.72808035 CS -435.763296134
Cl -459.702093487 Cl -459.70714635
Cl2 -919.491717035 Cl2 -919.456958587
ClF -559.449518306 ClF -559.444915565
ClO -534.793705129 ClO -534.803849574
F -99.6553479281 F -99.6796813404
F2 -199.368893925 F2 -199.330701647
H -0.499809811302 H -0.573043486202
H2CO -114.377456206 H2CO -114.33367415
H2O -76.3635997532 H2O -76.3759834957
H2O2 -151.417907913 H2O2 -151.389906983
H2S -398.960173849 H2S -398.994780523
H3COH -115.597455233 H3COH -115.575500869
H3CSH -438.209981023 H3CSH -438.215657213
HCN -93.3089477974 HCN -93.3089477974
HCO -113.725596775 HCO -113.725596775
HCl -460.370155089 HCl -460.370155089
HF -100.377402339 HF -100.377402339
HOCl -535.456870137 HOCl -535.456870137
Li -7.4713065405 Li -7.4792522204
Li2 -14.9815014356 Li2 -14.9972879648
LiF -107.344286946 LiF -107.352971106
LiH -8.0633701183 LiH -8.0713090844
Mg -199.862556215 Mg -199.862556215
N -54.527140724 N -54.527140724
N2 -109.41257539 N2 -109.41257539
@ -44,9 +44,9 @@ NH -55.1576150027
NH2 -55.8142825266 NH2 -55.8142825266
NH3 -56.4968990951 NH3 -56.4968990951
NO -129.763141803 NO -129.763141803
Na -162.063397678 Na -162.178557239
Na2 -324.154163636 Na2 -324.384479016
NaCl -621.919040488 NaCl -622.033850551
O -74.9976750277 O -74.9976750277
O2 -150.182069721 O2 -150.182069721
OH -75.6656816882 OH -75.6656816882

54
Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
View File

@ -1,5 +1,5 @@
Be -14.6563207949 Be -14.6685605053
BeH -15.2360381994 BeH -15.24786822
C -37.8218407258 C -37.8218407258
C2H2 -77.275798016 C2H2 -77.275798016
C2H4 -78.5281206547 C2H4 -78.5281206547
@ -9,33 +9,33 @@ CH2_1A1 -39.1057598412
CH2_3B1 -39.1198997069 CH2_3B1 -39.1198997069
CH3 -39.8053175202 CH3 -39.8053175202
CH3Cl -499.952085882 CH3Cl -499.952085882
CH4 -40.4840072542 CH4 -40.8075859857
CN -92.664004685 CN -92.6133098842
CO -113.265044948 CO -113.252151555
CO2 -188.501814572 CO2 -188.436688128
CS -436.061032191 CS -435.867333902
Cl -460.010562556 Cl -460.040098191
Cl2 -920.107950823 Cl2 -919.765427656
ClF -559.798076716 ClF -560.061149353
ClO -535.138829715 ClO -535.152291856
F -99.6956074208 F -100.024805926
F2 -199.449692548 F2 -199.37096114
H -0.499809811302 H -0.653842109102
H2CO -114.443772485 H2CO -114.33367415
H2O -76.3996349233 H2O -76.4422997748
H2O2 -151.490701544 H2O2 -151.425942153
H2S -399.259519992 H2S -399.067574154
H3COH -115.662539382 H3COH -115.874847012
H3CSH -438.538417216 H3CSH -438.280741362
HCN -93.3728548349 HCN -93.3728548349
HCO -113.79314435 HCO -113.79314435
HCl -460.677969452 HCl -460.677969452
HF -100.417393963 HF -100.417393963
HOCl -535.801363051 HOCl -535.801363051
Li -7.4699242911 Li -7.4792774788
Li2 -14.9786164102 Li2 -14.9971437364
LiF -107.382493862 LiF -107.392294322
LiH -8.0617668738 LiH -8.0708768733
Mg -199.944530363 Mg -199.944530363
N -54.5614579259 N -54.5614579259
N2 -109.480389512 N2 -109.480389512
@ -44,9 +44,9 @@ NH -55.1911727085
NH2 -55.847184757 NH2 -55.847184757
NH3 -56.5290167626 NH3 -56.5290167626
NO -129.833839957 NO -129.833839957
Na -162.138964357 Na -162.224293554
Na2 -324.305615978 Na2 -324.475651172
NaCl -622.301870643 NaCl -622.38668101
O -75.0344672523 O -75.0344672523
O2 -150.255248645 O2 -150.255248645
OH -75.7021061235 OH -75.7021061235

54
Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
View File

@ -1,5 +1,5 @@
Be -14.6563207949 Be -14.6685605053
BeH -15.2360381994 BeH -15.24786822
C -37.7871657685 C -37.7871657685
C2H2 -77.2133682863 C2H2 -77.2133682863
C2H4 -78.4662376589 C2H4 -78.4662376589
@ -9,33 +9,33 @@ CH2_1A1 -39.0735934937
CH2_3B1 -39.0880341341 CH2_3B1 -39.0880341341
CH3 -39.7743452205 CH3 -39.7743452205
CH3Cl -499.611004262 CH3Cl -499.611004262
CH4 -40.4536787137 CH4 -40.4747232145
CN -92.5961609393 CN -92.5829813437
CO -113.194886501 CO -113.184307809
CO2 -188.396228698 CO2 -188.366529681
CS -435.72464767 CS -435.761748028
Cl -459.699260856 Cl -459.70371367
Cl2 -919.486768636 Cl2 -919.454125956
ClF -559.447956096 ClF -559.439967166
ClO -534.790570707 ClO -534.802384009
F -99.655846035 F -99.6765469183
F2 -199.370844214 F2 -199.331199754
H -0.499809811302 H -0.574993774902
H2CO -114.375705682 H2CO -114.33367415
H2O -76.3627943382 H2O -76.3742329724
H2O2 -151.416594423 H2O2 -151.389101568
H2S -398.957287958 H2S -398.993467033
H3COH -115.595169358 H3COH -115.572614978
H3CSH -438.205554444 H3CSH -438.213371338
HCN -93.3066885007 HCN -93.3066885007
HCO -113.723964507 HCO -113.723964507
HCl -460.36748364 HCl -460.36748364
HF -100.378244319 HF -100.378244319
HOCl -535.453744815 HOCl -535.453744815
Li -7.4699242911 Li -7.4792774788
Li2 -14.9786164102 Li2 -14.9971437364
LiF -107.34331009 LiF -107.353206229
LiH -8.0617668738 LiH -8.0708768733
Mg -199.91447826 Mg -199.91447826
N -54.5247953983 N -54.5247953983
N2 -109.410798056 N2 -109.410798056
@ -44,9 +44,9 @@ NH -55.1556004325
NH2 -55.8124716415 NH2 -55.8124716415
NH3 -56.4951553971 NH3 -56.4951553971
NO -129.761569182 NO -129.761569182
Na -162.109243109 Na -162.1840041
Na2 -324.245837229 Na2 -324.395235231
NaCl -621.961720278 NaCl -622.036043114
O -74.9962083081 O -74.9962083081
O2 -150.180471415 O2 -150.180471415
OH -75.6646482093 OH -75.6646482093

18
Big_data/Mixed_core/vtz/data_CC_vtz
View File

@ -1,5 +1,5 @@
Be -14.623790138 Be -14.662340258
BeH -15.202843607 BeH -15.240326683
C -37.780672288 C -37.780672288
C2H2 -77.187424777 C2H2 -77.187424777
C2H4 -78.438651809 C2H4 -78.438651809
@ -32,10 +32,10 @@ HCO -113.6840405
HCl -460.33719189 HCl -460.33719189
HF -100.33835076 HF -100.33835076
HOCl -535.39466875 HOCl -535.39466875
Li -7.4460657819 Li -7.4742477646
Li2 -14.930948732 Li2 -14.98667726
LiF -107.27846722 LiF -107.30696453
LiH -8.0366472499 LiH -8.0644005325
Mg -199.6660607 Mg -199.6660607
N -54.514566274 N -54.514566274
N2 -109.37387164 N2 -109.37387164
@ -44,9 +44,9 @@ NH -55.140575957
NH2 -55.793569123 NH2 -55.793569123
NH3 -56.473175905 NH3 -56.473175905
NO -129.71694091 NO -129.71694091
Na -161.86981399 Na -162.13084518
Na2 -323.76908346 Na2 -324.2886759
NaCl -621.69045136 NaCl -621.95056277
O -74.973856232 O -74.973856232
O2 -150.12866633 O2 -150.12866633
OH -75.637659905 OH -75.637659905

20
Big_data/Mixed_core/vtz/data_CC_vtz_g09
View File

@ -1,5 +1,5 @@
Be -0.14623790138D+02 Be -0.14662340258D+02
BeH -0.15202843607D+02 BeH -0.15240326683D+02
C -0.37780672288D+02 C -0.37780672288D+02
C2H2 -0.77187424777D+02 C2H2 -0.77187424777D+02
C2H4 -0.78438651809D+02 C2H4 -0.78438651809D+02
@ -20,7 +20,7 @@ ClF -0.55937982069D+03
ClO -0.53473433032D+03 ClO -0.53473433032D+03
F -0.99620306531D+02 F -0.99620306531D+02
F2 -0.19929566025D+03 F2 -0.19929566025D+03
H -0.499809811302 H -0.4998098113018435
H2CO -0.11433367415D+03 H2CO -0.11433367415D+03
H2O -0.76332201440D+02 H2O -0.76332201440D+02
H2O2 -0.15135850867D+03 H2O2 -0.15135850867D+03
@ -32,10 +32,10 @@ HCO -0.11368404050D+03
HCl -0.46033719189D+03 HCl -0.46033719189D+03
HF -0.10033835076D+03 HF -0.10033835076D+03
HOCl -0.53539466875D+03 HOCl -0.53539466875D+03
Li -0.74460657819D+01 Li -0.74742477646D+01
Li2 -0.14930948732D+02 Li2 -0.14986677260D+02
LiF -0.10727846722D+03 LiF -0.10730696453D+03
LiH -0.80366472499D+01 LiH -0.80644005325D+01
Mg -0.19966606070D+03 Mg -0.19966606070D+03
N -0.54514566274D+02 N -0.54514566274D+02
N2 -0.10937387164D+03 N2 -0.10937387164D+03
@ -44,9 +44,9 @@ NH -0.55140575957D+02
NH2 -0.55793569123D+02 NH2 -0.55793569123D+02
NH3 -0.56473175905D+02 NH3 -0.56473175905D+02
NO -0.12971694091D+03 NO -0.12971694091D+03
Na -0.16186981399D+03 Na -0.16213084518D+03
Na2 -0.32376908346D+03 Na2 -0.32428867590D+03
NaCl -0.62169045136D+03 NaCl -0.62195056277D+03
O -0.74973856232D+02 O -0.74973856232D+02
O2 -0.15012866633D+03 O2 -0.15012866633D+03
OH -0.75637659905D+02 OH -0.75637659905D+02

26
Big_data/Mixed_core/vtz/data_HF_vtz
View File

@ -1,17 +1,6 @@
Be -14.57287346825271 Be -14.57287346825271
Cl -459.4798365835574
C -37.68670805140204
F -99.40093527229371
H -0.4998098113018435
Li -7.432678855856072
Mg -199.6133474138453
Na -161.8579959440227
N -54.39735784511185
O -74.80564442257051
P -340.7159838199397
Si -288.8521514957108
S -397.5036123554730
BeH -15.15206343502708 BeH -15.15206343502708
C -37.68670805140204
C2H2 -76.84974522333661 C2H2 -76.84974522333661
C2H4 -78.06379821004553 C2H4 -78.06379821004553
C2H6 -79.25955458416693 C2H6 -79.25955458416693
@ -20,45 +9,56 @@ CH2_1A1 -38.89174430413944
CH2_3B1 -38.93203982527262 CH2_3B1 -38.93203982527262
CH3 -39.57284524401498 CH3 -39.57284524401498
CH3Cl -499.1475385042579 CH3Cl -499.1475385042579
CH3SH -437.7562436496634
CH4 -40.21321494661727 CH4 -40.21321494661727
CN -92.21791957830477 CN -92.21791957830477
CO -112.7800150875000 CO -112.7800150875000
CO2 -187.7065977685389 CO2 -187.7065977685389
CS -435.3523858921484 CS -435.3523858921484
Cl -459.4798365835574
Cl2 -918.9983349505171 Cl2 -918.9983349505171
ClF -558.9001225353065 ClF -558.9001225353065
ClO -534.2964876399504 ClO -534.2964876399504
F -99.40093527229371
F2 -198.7548734618071 F2 -198.7548734618071
H -0.4998098113018435
H2CO -113.9117970698719 H2CO -113.9117970698719
H2O -76.05674561035146 H2O -76.05674561035146
H2O2 -150.8360942994446 H2O2 -150.8360942994446
H2S -398.7127820525490 H2S -398.7127820525490
H3COH -115.0889211523879 H3COH -115.0889211523879
CH3SH -437.7562436496634
HCN -92.90824524729561 HCN -92.90824524729561
HCO -113.2867026835059 HCO -113.2867026835059
HCl -460.1066813309198 HCl -460.1066813309198
HF -100.0578909663864 HF -100.0578909663864
HOCl -534.9187937925880 HOCl -534.9187937925880
Li -7.432678855856072
Li2 -14.87158417233550 Li2 -14.87158417233550
LiF -106.9801204660351 LiF -106.9801204660351
LiH -7.986647754419305 LiH -7.986647754419305
Mg -199.6133474138453
N -54.39735784511185
N2 -108.9832538669589 N2 -108.9832538669589
N2H4 -111.2236093061437 N2H4 -111.2236093061437
NH -54.97327941489279 NH -54.97327941489279
NH2 -55.58064355849948 NH2 -55.58064355849948
NH3 -56.21735962068936 NH3 -56.21735962068936
NO -129.2889183157608 NO -129.2889183157608
Na -161.8579959440227
Na2 -323.7145598827865 Na2 -323.7145598827865
NaCl -621.4535390473015 NaCl -621.4535390473015
O -74.80564442257051
O2 -149.6527978586321 O2 -149.6527978586321
OH -75.41418409285936 OH -75.41418409285936
P -340.7159838199397
P2 -681.4895770486576 P2 -681.4895770486576
PH2 -341.8813296277357 PH2 -341.8813296277357
PH3 -342.4871626164872 PH3 -342.4871626164872
S -397.5036123554730
S2 -795.0810068096927 S2 -795.0810068096927
SO -472.3845097372063 SO -472.3845097372063
SO2 -547.2856189439703 SO2 -547.2856189439703
Si -288.8521514957108
Si2 -577.7737250529183 Si2 -577.7737250529183
Si2H6 -581.3708507653093 Si2H6 -581.3708507653093
SiH2_1A1 -290.0303049379488 SiH2_1A1 -290.0303049379488

38
Big_data/Mixed_core/vtz/data_HF_vtz_g09
View File

@ -1,6 +1,4 @@
Be -14.5728734683 BeH -15.1524026359
BeH -15.1520634336
C -37.6867080510
C2H2 -76.8497451593 C2H2 -76.8497451593
C2H4 -78.0637981585 C2H4 -78.0637981585
C2H6 -79.2595545398 C2H6 -79.2595545398
@ -14,13 +12,10 @@ CN -92.2179193957
CO -112.780014938 CO -112.780014938
CO2 -187.706597478 CO2 -187.706597478
CS -435.352385868 CS -435.352385868
Cl -459.479836512
Cl2 -918.998334741 Cl2 -918.998334741
ClF -558.900122361 ClF -558.900122361
ClO -534.296487509 ClO -534.296487509
F -99.4009352589
F2 -198.754873468 F2 -198.754873468
H -0.499809811302
H2CO -113.911797007 H2CO -113.911797007
H2O -76.0567455313 H2O -76.0567455313
H2O2 -150.836094251 H2O2 -150.836094251
@ -32,33 +27,25 @@ HCO -113.286702635
HCl -460.106681304 HCl -460.106681304
HF -100.057890899 HF -100.057890899
HOCl -534.918793658 HOCl -534.918793658
Li -7.43267885824 Li2 -14.8716637609
Li2 -14.8715841772 LiF -106.980961754
LiF -106.980120380 LiH -7.98683279636
LiH -7.98664775728
Mg -199.613347406
N -54.3973578376
N2 -108.983253708 N2 -108.983253708
N2H4 -111.223609225 N2H4 -111.223609225
NH -54.9732793879 NH -54.9732793879
NH2 -55.5806435313 NH2 -55.5806435313
NH3 -56.2173595670 NH3 -56.2173595670
NO -129.288918187 NO -129.288918187
Na -161.857995939 Na2 -323.714736958
Na2 -323.714559865 NaCl -621.454444747
NaCl -621.453539083
O -74.8056444139
O2 -149.652797894 O2 -149.652797894
OH -75.4141840338 OH -75.4141840338
P -340.715983797
P2 -681.489576996 P2 -681.489576996
PH2 -341.881329608 PH2 -341.881329608
PH3 -342.487162587 PH3 -342.487162587
S -397.503612308
S2 -795.081006697 S2 -795.081006697
SO -472.384509583 SO -472.384509583
SO2 -547.285618713 SO2 -547.285618713
Si -288.852151488
Si2 -577.773725037 Si2 -577.773725037
Si2H6 -581.370850734 Si2H6 -581.370850734
SiH2_1A1 -290.030181359 SiH2_1A1 -290.030181359
@ -66,3 +53,16 @@ SiH2_3B1 -290.021645441
SiH3 -290.638696702 SiH3 -290.638696702
SiH4 -291.260546456 SiH4 -291.260546456
SiO -363.838708411 SiO -363.838708411
Be -14.5728734831
Cl -459.479836512
C -37.6867080510
F -99.4009352589
H -0.499809811302
Li -7.43267926828
Mg -199.613347406
Na -161.857997021
N -54.3973578376
O -74.8056444139
P -340.715983797
Si -288.852151488
S -397.503612308

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G09/Mixed_core/Molecules/vdz/BeH.out
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G09/Mixed_core/data_CC_vdz_g09
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@ -1,5 +1,5 @@
Be -0.14617407091D+02 Be -0.14651820216D+02
BeH -0.15189023417D+02 BeH -0.15223507088D+02
C -0.37760324327D+02 C -0.37760324327D+02
C2H2 -0.77108707577D+02 C2H2 -0.77108707577D+02
C2H4 -0.78354582318D+02 C2H4 -0.78354582318D+02
@ -32,10 +32,10 @@ HCO -0.11357595116D+03
HCl -0.46025461199D+03 HCl -0.46025461199D+03
HF -0.10022815608D+03 HF -0.10022815608D+03
HOCl -0.53522898901D+03 HOCl -0.53522898901D+03
Li -0.74326375328D+01 Li -0.74660244727D+01
Li2 -0.14901426259D+02 Li2 -0.14969183803D+02
LiF -0.10715527695D+03 LiF -0.10718994622D+03
LiH -0.80147734794D+01 LiH -0.80486663437D+01
Mg -0.19964469782D+03 Mg -0.19964469782D+03
N -0.54478432936D+02 N -0.54478432936D+02
N2 -0.10927547265D+03 N2 -0.10927547265D+03
@ -44,9 +44,9 @@ NH -0.55091448548D+02
NH2 -0.55732869714D+02 NH2 -0.55732869714D+02
NH3 -0.56402462813D+02 NH3 -0.56402462813D+02
NO -0.12959804235D+03 NO -0.12959804235D+03
Na -0.16185421262D+03 Na -0.16204371340D+03
Na2 -0.32373337390D+03 Na2 -0.32411354247D+03
NaCl -0.62158966258D+03 NaCl -0.62177897496D+03
O -0.74909890120D+02 O -0.74909890120D+02
O2 -0.14998528959D+03 O2 -0.14998528959D+03
OH -0.75559315945D+02 OH -0.75559315945D+02

38
G09/Mixed_core/data_CC_vtz_g09
View File

@ -1,6 +1,4 @@
Be -0.14623790138D+02 BeH -0.15240326683D+02
BeH -0.15202843607D+02
C -0.37780672288D+02
C2H2 -0.77187424777D+02 C2H2 -0.77187424777D+02
C2H4 -0.78438651809D+02 C2H4 -0.78438651809D+02
C2H6 -0.79674403076D+02 C2H6 -0.79674403076D+02
@ -14,13 +12,10 @@ CN -0.92567381680D+02
CO -0.11315552855D+03 CO -0.11315552855D+03
CO2 -0.18832717173D+03 CO2 -0.18832717173D+03
CS -0.43569269106D+03 CS -0.43569269106D+03
Cl -0.45967175706D+03
Cl2 -0.91942662216D+03 Cl2 -0.91942662216D+03
ClF -0.55937982069D+03 ClF -0.55937982069D+03
ClO -0.53473433032D+03 ClO -0.53473433032D+03
F -0.99620306531D+02
F2 -0.19929566025D+03 F2 -0.19929566025D+03
H -0.499809811302
H2CO -0.11433367415D+03 H2CO -0.11433367415D+03
H2O -0.76332201440D+02 H2O -0.76332201440D+02
H2O2 -0.15135850867D+03 H2O2 -0.15135850867D+03
@ -32,33 +27,25 @@ HCO -0.11368404050D+03
HCl -0.46033719189D+03 HCl -0.46033719189D+03
HF -0.10033835076D+03 HF -0.10033835076D+03
HOCl -0.53539466875D+03 HOCl -0.53539466875D+03
Li -0.74460657819D+01 Li2 -0.14986677260D+02
Li2 -0.14930948732D+02 LiF -0.10730696453D+03
LiF -0.10727846722D+03 LiH -0.80644005325D+01
LiH -0.80366472499D+01
Mg -0.19966606070D+03
N -0.54514566274D+02
N2 -0.10937387164D+03 N2 -0.10937387164D+03
N2H4 -0.11169862476D+03 N2H4 -0.11169862476D+03
NH -0.55140575957D+02 NH -0.55140575957D+02
NH2 -0.55793569123D+02 NH2 -0.55793569123D+02
NH3 -0.56473175905D+02 NH3 -0.56473175905D+02
NO -0.12971694091D+03 NO -0.12971694091D+03
Na -0.16186981399D+03 Na2 -0.32428867590D+03
Na2 -0.32376908346D+03 NaCl -0.62195056277D+03
NaCl -0.62169045136D+03
O -0.74973856232D+02
O2 -0.15012866633D+03 O2 -0.15012866633D+03
OH -0.75637659905D+02 OH -0.75637659905D+02
P -0.34082095217D+03
P2 -0.68180706100D+03 P2 -0.68180706100D+03
PH2 -0.34205649591D+03 PH2 -0.34205649591D+03
PH3 -0.34269244896D+03 PH3 -0.34269244896D+03
S -0.39765326254D+03
S2 -0.79545520243D+03 S2 -0.79545520243D+03
SO -0.47280969666D+03 SO -0.47280969666D+03
SO2 -0.54797085254D+03 SO2 -0.54797085254D+03
Si -0.28893303775D+03
Si2 -0.57797799428D+03 Si2 -0.57797799428D+03
Si2H6 -0.58169482092D+03 Si2H6 -0.58169482092D+03
SiH2_1A1 -0.29017069717D+03 SiH2_1A1 -0.29017069717D+03
@ -66,3 +53,16 @@ SiH2_3B1 -0.29013876207D+03
SiH3 -0.29078647253D+03 SiH3 -0.29078647253D+03
SiH4 -0.29143734995D+03 SiH4 -0.29143734995D+03
SiO -0.36419480876D+03 SiO -0.36419480876D+03
Be -0.14662340258D+02
Cl -0.45967175706D+03
C -0.37780672288D+02
F -0.99620306531D+02
H
Li -0.74742477646D+01
Mg -0.19966606070D+03
Na -0.16213084518D+03
N -0.54514566274D+02
O -0.74973856232D+02
P -0.34082095217D+03
Si -0.28893303775D+03
S -0.39765326254D+03

18
G09/Mixed_core/data_HF_vdz_g09
View File

@ -1,5 +1,5 @@
Be -14.5723376310 Be -14.5723382053
BeH -15.1494410529 BeH -15.1496023227
C -37.6824178815 C -37.6824178815
C2H2 -76.8259233629 C2H2 -76.8259233629
C2H4 -78.0400754939 C2H4 -78.0400754939
@ -32,10 +32,10 @@ HCO -113.253525917
HCl -460.089423421 HCl -460.089423421
HF -100.019312518 HF -100.019312518
HOCl -534.872707056 HOCl -534.872707056
Li -7.43241987968 Li -7.43241988378
Li2 -14.8698209829 Li2 -14.8707389751
LiF -106.945122949 LiF -106.946392012
LiH -7.98368349655 LiH -7.98396056191
Mg -199.608296959 Mg -199.608296959
N -54.3884142370 N -54.3884142370
N2 -108.953974619 N2 -108.953974619
@ -44,9 +44,9 @@ NH -54.9594292312
NH2 -55.5626036604 NH2 -55.5626036604
NH3 -56.1955077685 NH3 -56.1955077685
NO -129.253576814 NO -129.253576814
Na -161.853026642 Na -161.853030900
Na2 -323.704056379 Na2 -323.704597288
NaCl -621.433617551 NaCl -621.434035744
O -74.7875130746 O -74.7875130746
O2 -149.608298930 O2 -149.608298930
OH -75.3898114897 OH -75.3898114897

38
G09/Mixed_core/data_HF_vtz_g09
View File

@ -1,6 +1,4 @@
Be -14.5728734683 BeH -15.1524026359
BeH -15.1520634336
C -37.6867080510
C2H2 -76.8497451593 C2H2 -76.8497451593
C2H4 -78.0637981585 C2H4 -78.0637981585
C2H6 -79.2595545398 C2H6 -79.2595545398
@ -14,13 +12,10 @@ CN -92.2179193957
CO -112.780014938 CO -112.780014938
CO2 -187.706597478 CO2 -187.706597478
CS -435.352385868 CS -435.352385868
Cl -459.479836512
Cl2 -918.998334741 Cl2 -918.998334741
ClF -558.900122361 ClF -558.900122361
ClO -534.296487509 ClO -534.296487509
F -99.4009352589
F2 -198.754873468 F2 -198.754873468
H -0.499809811302
H2CO -113.911797007 H2CO -113.911797007
H2O -76.0567455313 H2O -76.0567455313
H2O2 -150.836094251 H2O2 -150.836094251
@ -32,33 +27,25 @@ HCO -113.286702635
HCl -460.106681304 HCl -460.106681304
HF -100.057890899 HF -100.057890899
HOCl -534.918793658 HOCl -534.918793658
Li -7.43267885824 Li2 -14.8716637609
Li2 -14.8715841772 LiF -106.980961754
LiF -106.980120380 LiH -7.98683279636
LiH -7.98664775728
Mg -199.613347406
N -54.3973578376
N2 -108.983253708 N2 -108.983253708
N2H4 -111.223609225 N2H4 -111.223609225
NH -54.9732793879 NH -54.9732793879
NH2 -55.5806435313 NH2 -55.5806435313
NH3 -56.2173595670 NH3 -56.2173595670
NO -129.288918187 NO -129.288918187
Na -161.857995939 Na2 -323.714736958
Na2 -323.714559865 NaCl -621.454444747
NaCl -621.453539083
O -74.8056444139
O2 -149.652797894 O2 -149.652797894
OH -75.4141840338 OH -75.4141840338
P -340.715983797
P2 -681.489576996 P2 -681.489576996
PH2 -341.881329608 PH2 -341.881329608
PH3 -342.487162587 PH3 -342.487162587
S -397.503612308
S2 -795.081006697 S2 -795.081006697
SO -472.384509583 SO -472.384509583
SO2 -547.285618713 SO2 -547.285618713
Si -288.852151488
Si2 -577.773725037 Si2 -577.773725037
Si2H6 -581.370850734 Si2H6 -581.370850734
SiH2_1A1 -290.030181359 SiH2_1A1 -290.030181359
@ -66,3 +53,16 @@ SiH2_3B1 -290.021645441
SiH3 -290.638696702 SiH3 -290.638696702
SiH4 -291.260546456 SiH4 -291.260546456
SiO -363.838708411 SiO -363.838708411
Be -14.5728734831
Cl -459.479836512
C -37.6867080510
F -99.4009352589
H -0.499809811302
Li -7.43267926828
Mg -199.613347406
Na -161.857997021
N -54.3973578376
O -74.8056444139
P -340.715983797
Si -288.852151488
S -397.503612308

2
Manuscript/G2-srDFT.tex
View File

@ -601,7 +601,7 @@ at each quadrature grid point of
f_{\text{HF}}^{\Bas}(\br{}) = \sum_{p,q\in\Bas} \sum_{i\in \nocca} \sum_{j\in \noccb} \V{pq}{ij} \SO{p}{} \SO{q}{} \SO{i}{} \SO{j}{} f_{\text{HF}}^{\Bas}(\br{}) = \sum_{p,q\in\Bas} \sum_{i\in \nocca} \sum_{j\in \noccb} \V{pq}{ij} \SO{p}{} \SO{q}{} \SO{i}{} \SO{j}{}
\end{equation} \end{equation}
which scales as $\Nb^2\times N_{elec}^2 \times \Ng$ and is embarassingly parallel. Within the present formulation, the bottleneck is the four-index transformation to obtain the two-electron integrals on the MO basis which appear in \eqref{eq:fcoal}. Nevertheless, this step has in general to be performed before a correlated WFT calculations and therefore it represent a minor limitation. which scales as $\Nb^2\times N_{elec}^2 \times \Ng$ and is embarassingly parallel. Within the present formulation, the bottleneck is the four-index transformation to obtain the two-electron integrals on the MO basis which appear in \eqref{eq:fcoal}. Nevertheless, this step has in general to be performed before a correlated WFT calculations and therefore it represent a minor limitation.
When the four-index transformation become prohibitive, by performing successive matrix multiplications, one could rewrite the equations directly in the AO basis where it scales formally as $\order{\Ng \Nb^4}$ but where one can take advantage of the sparsity atomic-orbital-based algorithms to significantly spped up the calculations. When the four-index transformation become prohibitive, by performing successive matrix multiplications, one could rewrite the equations directly in the AO basis where it scales formally as $\order{\Ng \Nb^4}$ but where one can take advantage of the sparsity atomic-orbital-based algorithms to significantly speed up the calculations.
To conclude this theory session, it is important to notice that the basis set correction proposed here has the folowing properties whatever the approximations made in the DFT part: i) it can be applied to any wave function models that provide an energy and density, ii) it vanishes for one-electron systems, To conclude this theory session, it is important to notice that the basis set correction proposed here has the folowing properties whatever the approximations made in the DFT part: i) it can be applied to any wave function models that provide an energy and density, ii) it vanishes for one-electron systems,