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Merge branch 'master' of https://github.com/pfloos/srDFT_G2

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Pierre-Francois Loos 2019-04-01 09:37:53 +02:00
commit 874da225c0
14 changed files with 109 additions and 101 deletions
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26
Data_DFT/data_HF_vdz
View File

@ -1,6 +1,17 @@
Be -14.57233763095975 Be -14.57233763095975
BeH -15.14944105168636 Cl -459.4671805871486
C -37.68241788147697 C -37.68241788147697
F -99.37186194017748
H -0.4992784034195832
Li -7.432419879674312
Mg -199.6082970287379
Na -161.8530266435598
N -54.38841423703824
O -74.78751307466443
P -340.7090141166056
Si -288.8464369232282
S -397.4928397494306
BeH -15.14944105168636
C2H2 -76.82592334985850 C2H2 -76.82592334985850
C2H4 -78.04007549141934 C2H4 -78.04007549141934
C2H6 -79.23490630991868 C2H6 -79.23490630991868
@ -14,51 +25,40 @@ CN -92.19643276876862
CO -112.7490226770811 CO -112.7490226770811
CO2 -187.6505541073124 CO2 -187.6505541073124
CS -435.3295163334384 CS -435.3295163334384
Cl -459.4671805871486
Cl2 -918.9609463729460 Cl2 -918.9609463729460
ClF -558.8441089581622 ClF -558.8441089581622
ClO -534.2511260050380 ClO -534.2511260050380
F -99.37186194017748
F2 -198.6875949837574 F2 -198.6875949837574
H -0.4992784034195832
H2CO -113.8764549841933 H2CO -113.8764549841933
H2O -76.02652628003464 H2O -76.02652628003464
H2O2 -150.7842105444468 H2O2 -150.7842105444468
H2S -398.6945595492011 H2S -398.6945595492011
H3COH -115.0491170646377 H3COH -115.0491170646377
H3CSH -437.7255345912816 CH3SH -437.7255345912816
HCN -92.88339434576352 HCN -92.88339434576352
HCO -113.2535258863265 HCO -113.2535258863265
HCl -460.0894235831447 HCl -460.0894235831447
HF -100.0193125151421 HF -100.0193125151421
HOCl -534.8727072271466 HOCl -534.8727072271466
Li -7.432419879674312
Li2 -14.86982098302954 Li2 -14.86982098302954
LiF -106.9451229522251 LiF -106.9451229522251
LiH -7.983683496756070 LiH -7.983683496756070
Mg -199.6082970287379
N -54.38841423703824
N2 -108.9539745907070 N2 -108.9539745907070
N2H4 -111.1860522419988 N2H4 -111.1860522419988
NH -54.95942922664231 NH -54.95942922664231
NH2 -55.56260364644868 NH2 -55.56260364644868
NH3 -56.19550776567755 NH3 -56.19550776567755
NO -129.2535768586835 NO -129.2535768586835
Na -161.8530266435598
Na2 -323.7040563975581 Na2 -323.7040563975581
NaCl -621.4336177391896 NaCl -621.4336177391896
O -74.78751307466443
O2 -149.6082988699372 O2 -149.6082988699372
OH -75.38981150133118 OH -75.38981150133118
P -340.7090141166056
P2 -681.4656970633152 P2 -681.4656970633152
PH2 -341.8674853239523 PH2 -341.8674853239523
PH3 -342.4703440857542 PH3 -342.4703440857542
S -397.4928397494306
S2 -795.0493355261214 S2 -795.0493355261214
SO -472.3325188309178 SO -472.3325188309178
SO2 -547.1786171115622 SO2 -547.1786171115622
Si -288.8464369232282
Si2 -577.7563198549419 Si2 -577.7563198549419
Si2H6 -581.3390743613608 Si2H6 -581.3390743613608
SiH2_1A1 -290.0186293380384 SiH2_1A1 -290.0186293380384

2
Data_DFT/data_HF_vqz
View File

@ -9,6 +9,7 @@ CH2_1A1 -38.89448293559193
CH2_3B1 -38.93448751584025 CH2_3B1 -38.93448751584025
CH3 -39.57558681782810 CH3 -39.57558681782810
CH3Cl -499.1543280993102 CH3Cl -499.1543280993102
CH3SH -437.7636027344979
CH4 -40.21601918888557 CH4 -40.21601918888557
CN -92.22419264435091 CN -92.22419264435091
CO -112.7884861931737 CO -112.7884861931737
@ -26,7 +27,6 @@ H2O -76.06438613129674
H2O2 -150.8483909003512 H2O2 -150.8483909003512
H2S -398.7177323757796 H2S -398.7177323757796
H3COH -115.0983986400604 H3COH -115.0983986400604
H3CSH -437.7636027344979
HCN -92.91456547575764 HCN -92.91456547575764
HCO -113.2955410939483 HCO -113.2955410939483
HCl -460.1110660575816 HCl -460.1110660575816

26
Data_DFT/data_HF_vtz
View File

@ -1,6 +1,17 @@
Be -14.57287346825271 Be -14.57287346825271
BeH -15.15206343502708 Cl -459.4798365835574
C -37.68670805140204 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
C2H2 -76.84974522333661 C2H2 -76.84974522333661
C2H4 -78.06379821004553 C2H4 -78.06379821004553
C2H6 -79.25955458416693 C2H6 -79.25955458416693
@ -14,51 +25,40 @@ 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
H3CSH -437.7562436496634 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

6
Data_DFT/data_LDA_vdz
View File

@ -9,6 +9,7 @@ CH2_1A1 -0.0733685936 -0.0334430481
CH2_3B1 -0.0696814826 -0.0294754138 CH2_3B1 -0.0696814826 -0.0294754138
CH3 -0.0772184257 -0.0375315173 CH3 -0.0772184257 -0.0375315173
CH3Cl -0.4085558624 -0.1024556819 CH3Cl -0.4085558624 -0.1024556819
CH3SH -0.3917610816 -0.0895730926
CH4 -0.0829283779 -0.0435796469 CH4 -0.0829283779 -0.0435796469
CN -0.1479971196 -0.0667298520 CN -0.1479971196 -0.0667298520
CO -0.1654273215 -0.0836124285 CO -0.1654273215 -0.0836124285
@ -26,7 +27,6 @@ H2O -0.1083279486 -0.0669620722
H2O2 -0.2069200812 -0.1240032674 H2O2 -0.2069200812 -0.1240032674
H2S -0.3141739560 -0.0517443352 H2S -0.3141739560 -0.0517443352
H3COH -0.1839785398 -0.1031916885 H3COH -0.1839785398 -0.1031916885
H3CSH -0.3917610816 -0.0895730926
HCN -0.1545741837 -0.0738160602 HCN -0.1545741837 -0.0738160602
HCO -0.1691790677 -0.0877240197 HCO -0.1691790677 -0.0877240197
HCl -0.3310497494 -0.0647475685 HCl -0.3310497494 -0.0647475685
@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016
Si -0.2715108952 -0.0131871202 Si -0.2715108952 -0.0131871202
Si2 -0.5507656768 -0.0356397461 Si2 -0.5507656768 -0.0356397461
Si2H6 -0.5724035623 -0.0610019011 Si2H6 -0.5724035623 -0.0610019011
SiH2_1A1 -0.2770785343 -0.0214967547 SiH2_1A1 NaN NaN
SiH2_3B1 -0.2747277534 -0.0190260608 SiH2_3B1 NaN NaN
SiH3 -0.2833765038 -0.0270707189 SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795 SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674 SiO -0.3779090216 -0.0791891674

6
Data_DFT/data_LDA_vqz
View File

@ -9,6 +9,7 @@ CH2_1A1 -0.0273506173 -0.0064476154
CH2_3B1 -0.0263060521 -0.0054322983 CH2_3B1 -0.0263060521 -0.0054322983
CH3 -0.0273519911 -0.0068686778 CH3 -0.0273519911 -0.0068686778
CH3Cl -0.2626543069 -0.0262658191 CH3Cl -0.2626543069 -0.0262658191
CH3SH -0.2572885998 -0.0208586533
CH4 -0.0279868497 -0.0078736192 CH4 -0.0279868497 -0.0078736192
CN -0.0576936373 -0.0157170722 CN -0.0576936373 -0.0157170722
CO -0.0630029244 -0.0212213553 CO -0.0630029244 -0.0212213553
@ -26,7 +27,6 @@ H2O -0.0364858227 -0.0160675916
H2O2 -0.0721186696 -0.0310657487 H2O2 -0.0721186696 -0.0310657487
H2S -0.2293728691 -0.0131299463 H2S -0.2293728691 -0.0131299463
H3COH -0.0641087935 -0.0234083920 H3COH -0.0641087935 -0.0234083920
H3CSH -0.2572885998 -0.0208586533
HCN -0.0585180297 -0.0169727834 HCN -0.0585180297 -0.0169727834
HCO -0.0629753162 -0.0214884420 HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797 HCl -0.2345852938 -0.0184651797
@ -61,8 +61,8 @@ SO2 -0.3014393007 -0.0445448605
Si -0.2242036412 -0.0030920144 Si -0.2242036412 -0.0030920144
Si2 -0.4497544981 -0.0088170087 Si2 -0.4497544981 -0.0088170087
Si2H6 -0.4463545366 -0.0121795688 Si2H6 -0.4463545366 -0.0121795688
SiH2_1A1 -0.2184517625 -0.0041135456 SiH2_1A1 -0.2184517625 -0.0041135456
SiH2_3B1 -0.2175495369 -0.0034810085 SiH2_3B1 -0.2175495369 -0.0034810085
SiH3 -0.2228388010 -0.0051119460 SiH3 -0.2228388010 -0.0051119460
SiH4 -0.2225532924 -0.0060466993 SiH4 -0.2225532924 -0.0060466993
SiO -0.2612306201 -0.0208146830 SiO -0.2612306201 -0.0208146830

32
Data_DFT/data_LDA_vtz
View File

@ -1,6 +1,17 @@
Be -0.0327989598 -0.0327989598 Be -0.0327989598 -0.0327989598
BeH -0.0333801539 -0.0333801539 Cl -0.2716002787 -0.0303364272
C -0.0401180931 -0.0082170012 C -0.0401180931 -0.0082170012
F -0.0670869374 -0.0350413971
H -0.0000000000 -0.0000000000
Li -0.0252407586 -0.0252407586
Mg -0.2379278391 -0.1964955151
Na -0.2349287586 -0.1935836879
N -0.0449296695 -0.0125744500
O -0.0561024762 -0.0238187957
P -0.2454871270 -0.0100369599
Si -0.2347189528 -0.0062704310
S -0.2596834599 -0.0197274715
BeH -0.0333801539 -0.0333801539
C2H2 -0.0846907991 -0.0285670680 C2H2 -0.0846907991 -0.0285670680
C2H4 -0.0861738057 -0.0305819505 C2H4 -0.0861738057 -0.0305819505
C2H6 -0.0878086275 -0.0330794992 C2H6 -0.0878086275 -0.0330794992
@ -14,55 +25,44 @@ CN -0.0910279914 -0.0310474769
CO -0.1011619981 -0.0405239904 CO -0.1011619981 -0.0405239904
CO2 -0.1600466096 -0.0706050744 CO2 -0.1600466096 -0.0706050744
CS -0.3042301655 -0.0353892900 CS -0.3042301655 -0.0353892900
Cl -0.2716002787 -0.0303364272
Cl2 -0.5460300760 -0.0650948749 Cl2 -0.5460300760 -0.0650948749
ClF -0.3414703156 -0.0695192538 ClF -0.3416937299 -0.0696976163
ClO -0.3313872875 -0.0593748094 ClO -0.3313872875 -0.0593748094
F -0.0670869374 -0.0350413971
F2 -0.1365021988 -0.0732336749 F2 -0.1365021988 -0.0732336749
H -0.0000000000 -0.0000000000
H2CO -0.1022983288 -0.0437820557 H2CO -0.1022983288 -0.0437820557
H2O -0.0618798151 -0.0313983132 H2O -0.0618798151 -0.0313983132
H2O2 -0.1209514091 -0.0593992429 H2O2 -0.1209514091 -0.0593992429
H2S -0.2625301206 -0.0247925688 H2S -0.2625301206 -0.0247925688
H3COH -0.1046055790 -0.0467469333 H3COH -0.1046055790 -0.0467469333
H3CSH -0.3062867717 -0.0410707426 CH3SH -0.3062867717 -0.0410707426
HCN -0.0920116133 -0.0338793784 HCN -0.0920116133 -0.0338793784
HCO -0.1011986577 -0.0415562746 HCO -0.1011986577 -0.0415562746
HCl -0.2732842838 -0.0329631992 HCl -0.2732842838 -0.0329631992
HF -0.0702758722 -0.0390515788 HF -0.0702758722 -0.0390515788
HOCl -0.3334355943 -0.0622013870 HOCl -0.3334355943 -0.0622013870
Li -0.0252407586 -0.0252407586
Li2 -0.0505527036 -0.0505527036 Li2 -0.0505527036 -0.0505527036
LiF -0.0971317138 -0.0658197256 LiF -0.0971317138 -0.0658197256
LiH -0.0267228684 -0.0267228684 LiH -0.0267228684 -0.0267228684
Mg -0.2379278391 -0.1964955151
N -0.0449296695 -0.0125744500
N2 -0.0988053590 -0.0387037497 N2 -0.0988053590 -0.0387037497
N2H4 -0.1038666453 -0.0452949086 N2H4 -0.1038666453 -0.0452949086
NH -0.0480086507 -0.0170390457 NH -0.0480086507 -0.0170390457
NH2 -0.0506701293 -0.0207134036 NH2 -0.0506701293 -0.0207134036
NH3 -0.0527275152 -0.0237231901 NH3 -0.0527275152 -0.0237231901
NO -0.1075265106 -0.0462008929 NO -0.1075265106 -0.0462008929
Na -0.2349287586 -0.1935836879
Na2 -0.4677274364 -0.3850801760 Na2 -0.4677274364 -0.3850801760
NaCl -0.5102265837 -0.2285891276 NaCl -0.5102265837 -0.2285891276
O -0.0561024762 -0.0238187957
O2 -0.1157786835 -0.0534033907 O2 -0.1157786835 -0.0534033907
OH -0.0592857464 -0.0280217832 OH -0.0592857464 -0.0280217832
P -0.2454871270 -0.0100369599
P2 -0.4998236961 -0.0319527336 P2 -0.4998236961 -0.0319527336
PH2 -0.2487133414 -0.0156071588 PH2 -0.2487133414 -0.0156071588
PH3 -0.2494577700 -0.0176393280 PH3 -0.2494577700 -0.0176393280
S -0.2596834599 -0.0197274715
S2 -0.5235551985 -0.0460842388 S2 -0.5235551985 -0.0460842388
SO -0.3199384469 -0.0499824101 SO -0.3199384469 -0.0499824101
SO2 -0.3811127705 -0.0820619255 SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310
Si2 -0.4721940381 -0.0172961327 Si2 -0.4721940381 -0.0172961327
Si2H6 -0.4737710886 -0.0257169440 Si2H6 -0.4737710886 -0.0257169440
SiH2_1A1 -0.2328012114 -0.0086983106 SiH2_1A1 NaN NaN
SiH2_3B1 -0.2313789330 -0.0075890537 SiH2_3B1 NaN NaN
SiH3 -0.2362603214 -0.0110112545 SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091 SiH4 -0.2369354578 -0.0131215091
SiO -0.2975595719 -0.0389182995 SiO -0.2975595719 -0.0389182995

30
Data_DFT/data_PBE_vdz
View File

@ -1,6 +1,17 @@
Be -0.0373495444 -0.0373495444 Be -0.0373495444 -0.0373495444
BeH -0.0410353249 -0.0410353249 Cl -0.3885209083 -0.0560078694
C -0.0555290731 -0.0154408226 C -0.0555290731 -0.0154408226
F -0.1223201573 -0.0803409119
H 0.0000000000 0.0000000000
Li -0.0330698781 -0.0330698781
Mg -0.2896236416 -0.2609346054
Na -0.2785333650 -0.2497469380
N -0.0668413610 -0.0241885640
O -0.0939427871 -0.0513523073
P -0.3312195545 -0.0157751787
Si -0.3163287916 -0.0097428029
S -0.3584611026 -0.0345136617
BeH -0.0410353249 -0.0410353249
C2H2 -0.1449749881 -0.0671603762 C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090 C2H4 -0.1513278397 -0.0737412090
C2H6 -0.1584151508 -0.0811723311 C2H6 -0.1584151508 -0.0811723311
@ -14,55 +25,44 @@ CN -0.1500879138 -0.0703613330
CO -0.1726132269 -0.0919640581 CO -0.1726132269 -0.0919640581
CO2 -0.2831236534 -0.1616481462 CO2 -0.2831236534 -0.1616481462
CS -0.4329368116 -0.0703841291 CS -0.4329368116 -0.0703841291
Cl -0.3885209083 -0.0560078694
Cl2 -0.7871856722 -0.1227184008 Cl2 -0.7871856722 -0.1227184008
ClF -0.5211913520 -0.1475015946 ClF -0.5211913520 -0.1475015946
ClO -0.4957172706 -0.1218540945 ClO -0.4957172706 -0.1218540945
F -0.1223201573 -0.0803409119
F2 -0.2533785738 -0.1698863231 F2 -0.2533785738 -0.1698863231
H 0.0000000000 0.0000000000
H2CO -0.1821036470 -0.1020535445 H2CO -0.1821036470 -0.1020535445
H2O -0.1151843702 -0.0739483867 H2O -0.1151843702 -0.0739483867
H2O2 -0.2202808130 -0.1375984600 H2O2 -0.2202808130 -0.1375984600
H2S -0.3717446584 -0.0492649617 H2S -0.3717446584 -0.0492649617
H3COH -0.1907827429 -0.1110545651 H3COH -0.1907827429 -0.1110545651
H3CSH -0.4492819889 -0.0880480425 CH3SH -0.4492819889 -0.0880480425
HCN -0.1580317403 -0.0784949888 HCN -0.1580317403 -0.0784949888
HCO -0.1757336411 -0.0954157746 HCO -0.1757336411 -0.0954157746
HCl -0.3958443424 -0.0640517843 HCl -0.3958443424 -0.0640517843
HF -0.1336185503 -0.0921053995 HF -0.1336185503 -0.0921053995
HOCl -0.5036558536 -0.1302953182 HOCl -0.5036558536 -0.1302953182
Li -0.0330698781 -0.0330698781
Li2 -0.0673607104 -0.0673607104 Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230 LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808 LiH -0.0373274808 -0.0373274808
Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826 N2 -0.1710255251 -0.0897902826
N2H4 -0.1885832595 -0.1081508455 N2H4 -0.1885832595 -0.1081508455
NH -0.0791062491 -0.0377205891 NH -0.0791062491 -0.0377205891
NH2 -0.0893357924 -0.0487478190 NH2 -0.0893357924 -0.0487478190
NH3 -0.0977273295 -0.0575625902 NH3 -0.0977273295 -0.0575625902
NO -0.1874295428 -0.1053610308 NO -0.1874295428 -0.1053610308
Na -0.2785333650 -0.2497469380
Na2 -0.5577420799 -0.5000361560 Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901 NaCl -0.6776475844 -0.3171056901
O -0.0939427871 -0.0513523073
O2 -0.2036915694 -0.1205526547 O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670 OH -0.1056053338 -0.0639339670
P -0.3312195545 -0.0157751787
P2 -0.6883597046 -0.0595575128 P2 -0.6883597046 -0.0595575128
PH2 -0.3449442313 -0.0310183698 PH2 -0.3449442313 -0.0310183698
PH3 -0.3499867422 -0.0366850358 PH3 -0.3499867422 -0.0366850358
S -0.3584611026 -0.0345136617
S2 -0.7311532954 -0.0845961237 S2 -0.7311532954 -0.0845961237
SO -0.4682625281 -0.1038642151 SO -0.4682625281 -0.1038642151
SO2 -0.5831776854 -0.1790800416 SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029
Si2 -0.6427586203 -0.0306099293 Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312 Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 -0.3228807680 -0.0182802113 SiH2_1A1 NaN NaN
SiH2_3B1 -0.3202698623 -0.0156271327 SiH2_3B1 NaN NaN
SiH3 -0.3285303494 -0.0232836139 SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979 SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882 SiO -0.4311888674 -0.0836659882

4
Data_DFT/data_PBE_vqz
View File

@ -9,6 +9,7 @@ CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961 CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867 CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974 CH3Cl -0.3362109603 -0.0231027974
CH3SH -0.3251738923 -0.0179824470
CH4 -0.0306484411 -0.0068537405 CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861 CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444 CO -0.0710644045 -0.0192981444
@ -26,7 +27,6 @@ H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627 H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882 H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318 H3COH -0.0719417428 -0.0211220318
H3CSH -0.3251738923 -0.0179824470
HCN -0.0650928015 -0.0150039298 HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586 HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971 HCl -0.3055208427 -0.0162991971
@ -61,7 +61,7 @@ SO2 -0.3771947300 -0.0403339942
Si -0.2782040705 -0.0023024058 Si -0.2782040705 -0.0023024058
Si2 -0.5579772157 -0.0070053890 Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098 Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 -0.2746496044 -0.0033834099 SiH2_1A1 -0.2746496044 -0.0033834099
SiH2_3B1 -0.2738695084 -0.0027802493 SiH2_3B1 -0.2738695084 -0.0027802493
SiH3 -0.2779812881 -0.0041906696 SiH3 -0.2779812881 -0.0041906696
SiH4 -0.2780650968 -0.0050538603 SiH4 -0.2780650968 -0.0050538603

32
Data_DFT/data_PBE_vtz
View File

@ -1,6 +1,17 @@
Be -0.0325306569 -0.0325306569 Be -0.0325306569 -0.0325306569
BeH -0.0331945924 -0.0331945924 Cl -0.3388054959 -0.0275037956
C -0.0411684378 -0.0064934805 C -0.0411684378 -0.0064934805
F -0.0753008898 -0.0355395040
H 0.0000000000 0.0000000000
Li -0.0238585092 -0.0238585092
Mg -0.2784696629 -0.2484175599
Na -0.2691503667 -0.2394291191
N -0.0468916519 -0.0102291243
O -0.0606110203 -0.0223520761
P -0.3015247321 -0.0074829792
Si -0.2855023506 -0.0045601889
S -0.3207860166 -0.0166550513
BeH -0.0331945924 -0.0331945924
C2H2 -0.0883732390 -0.0259435093 C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499 C2H4 -0.0894688457 -0.0275858499
C2H6 -0.0906831431 -0.0296264968 C2H6 -0.0906831431 -0.0296264968
@ -14,55 +25,44 @@ CN -0.0966230050 -0.0287792593
CO -0.1095163979 -0.0393579515 CO -0.1095163979 -0.0393579515
CO2 -0.1746428416 -0.0690569677 CO2 -0.1746428416 -0.0690569677
CS -0.3683411313 -0.0319566099 CS -0.3683411313 -0.0319566099
Cl -0.3388054959 -0.0275037956
Cl2 -0.6813286632 -0.0601464762 Cl2 -0.6813286632 -0.0601464762
ClF -0.4179615358 -0.0680536891 ClF -0.4182560263 -0.0681354064
ClO -0.4044993952 -0.0562403873 ClO -0.4044993952 -0.0562403873
F -0.0753008898 -0.0355395040
F2 -0.1540322978 -0.0751839636 F2 -0.1540322978 -0.0751839636
H 0.0000000000 0.0000000000
H2CO -0.1100983348 -0.0420315324 H2CO -0.1100983348 -0.0420315324
H2O -0.0674334833 -0.0305928982 H2O -0.0674334833 -0.0305928982
H2O2 -0.1321928738 -0.0580857532 H2O2 -0.1321928738 -0.0580857532
H2S -0.3241387118 -0.0219066781 H2S -0.3241387118 -0.0219066781
H3COH -0.1118310819 -0.0444610579 H3COH -0.1118310819 -0.0444610579
H3CSH -0.3695069357 -0.0366441645 CH3SH -0.3695069357 -0.0366441645
HCN -0.0977864159 -0.0316200817 HCN -0.0977864159 -0.0316200817
HCO -0.1091038503 -0.0399240074 HCO -0.1091038503 -0.0399240074
HCl -0.3407775618 -0.0302917498 HCl -0.3407775618 -0.0302917498
HF -0.0790432028 -0.0398935587 HF -0.0790432028 -0.0398935587
HOCl -0.4066943011 -0.0590760649 HOCl -0.4066943011 -0.0590760649
Li -0.0238585092 -0.0238585092
Li2 -0.0476676782 -0.0476676782 Li2 -0.0476676782 -0.0476676782
LiF -0.1040266425 -0.0648428704 LiF -0.1040266425 -0.0648428704
LiH -0.0251196239 -0.0251196239 LiH -0.0251196239 -0.0251196239
Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156 N2 -0.1065178723 -0.0369264156
N2H4 -0.1105120995 -0.0422192119 N2H4 -0.1105120995 -0.0422192119
NH -0.0505967515 -0.0150244755 NH -0.0505967515 -0.0150244755
NH2 -0.0536156340 -0.0189025185 NH2 -0.0536156340 -0.0189025185
NH3 -0.0558408576 -0.0219794921 NH3 -0.0558408576 -0.0219794921
NO -0.1168990468 -0.0446282721 NO -0.1168990468 -0.0446282721
Na -0.2691503667 -0.2394291191
Na2 -0.5365325185 -0.4767537691 Na2 -0.5365325185 -0.4767537691
NaCl -0.6114192833 -0.2712689181 NaCl -0.6114192833 -0.2712689181
O -0.0606110203 -0.0223520761
O2 -0.1265823150 -0.0518050854 O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043 OH -0.0644462185 -0.0269883043
P -0.3015247321 -0.0074829792
P2 -0.6131752059 -0.0277707943 P2 -0.6131752059 -0.0277707943
PH2 -0.3050601181 -0.0130259989 PH2 -0.3050601181 -0.0130259989
PH3 -0.3059083753 -0.0149938440 PH3 -0.3059083753 -0.0149938440
S -0.3207860166 -0.0166550513
S2 -0.6469358670 -0.0409170166 S2 -0.6469358670 -0.0409170166
SO -0.3871355659 -0.0467347673 SO -0.3871355659 -0.0467347673
SO2 -0.4552605964 -0.0793029681 SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889
Si2 -0.5740290921 -0.0140049717 Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598 Si2H6 -0.5757230504 -0.0215439598
SiH2_1A1 -0.2844021324 -0.0070843332 SiH2_1A1 NaN NaN
SiH2_3B1 -0.2829732592 -0.0059503541 SiH2_3B1 NaN NaN
SiH3 -0.2872501484 -0.0089573078 SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799 SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108 SiO -0.3542920898 -0.0366347108

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Data_DFT/data_QP_GE_klopper.tar
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Manuscript/G2-srDFT.pdf
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34
Manuscript/G2-srDFT.tex
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@ -581,29 +581,37 @@ Regarding the wave function chosen to define the local range-separation paramete
\begin{tabular}{llddddd} \begin{tabular}{llddddd}
\\ \\
\cline{3-6} \cline{3-6}
Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Exp.} Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$}
\\ \\
\ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.2\fnm[2] \\ \ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.0 \\
\hline \hline
%%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\ %%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\
& exFCI+LDA-val & 112.4 & 118.4 & ----- &----- & \\ & exFCI+LDA-val & 112.4 & 118.4 & 120.2 &120.4 & \\
%%%%%%%%\hline %%%%%%%%\hline
%%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ %%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\
& exFCI+PBE-val & 117.2 & 119.4 & ----- &----- & \\ & exFCI+PBE-val & 117.2 & 119.4 & 120.3 &120.4 & \\
\hline \hline
& exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\ & (FC)CCSD(T) & 103.9 & 113.6 & ----- & ----- & 120.5 \\
& exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\ & ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & ----- & ----- & \\
& ex (FC)CCSD(T)+PBE-val & 115.1 & 118.0 & ----- & ----- & \\
\hline
%%%%%%%% & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
%%%%%%%% & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\
\\ \\
\ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\ \ce{F2} & exFCI & 26.7 & ---- & ---- & ---- & ---- \\
\hline \hline
& exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\ %%%%%%%% & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\
& exFCI+LDA-val & 31.1 & 37.5 & 38.8 & 38.8 & \\ & exFCI+LDA-val & 30.4 & ---- & ---- & ---- & \\
%%%%%%%% \hline
%%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\
& exFCI+PBE -val & 33.1 & ---- & ---- & ---- & \\
\hline \hline
& exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\ %%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
& exFCI+PBE -val & 33.7 & 38.2 & 39.0 & 38.8 & \\ %%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\
\hline \hline
& exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\ & (FC)CCSD(T) & 25.7 & 34.4 & ----- & ----- & 38.8 \\
& exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\ & ex (FC)CCSD(T)+LDA-val & 29.2 & 36.5 & ----- & ----- & \\
& ex (FC)CCSD(T)+PBE-val & 31.5 & 37.1 & ----- & ----- & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}

6
Ref/Molecules/atomization_energies
View File

@ -22,7 +22,7 @@ H2O 973.05 974.94
H2O2 1124.05 1126.34 H2O2 1124.05 1126.34
H2S 766.92 768.72 H2S 766.92 768.72
H3COH 2141.49 2147.84 H3COH 2141.49 2147.84
H3CSH 4016.15 4038.49 H3CSH 1981.10 1987.63
HCN 1303.41 1310.97 HCN 1303.41 1310.97
HCO 1164.33 1169.59 HCO 1164.33 1169.59
HCl 448.52 449.58 HCl 448.52 449.58
@ -47,8 +47,8 @@ PH3 1010.33 1012.24
S2 431.42 433.94 S2 431.42 433.94
SO 526.33 528.72 SO 526.33 528.72
SO2 1086.86 1091.61 SO2 1086.86 1091.61
Si2 431.42 433.94 Si2 307.15 307.75
Si2H6 2626.11 2631.54 Si2H6 2240.41 2240.54
SiH2_1A1 642.99 643.11 SiH2_1A1 642.99 643.11
SiH2_3B1 557.56 555.72 SiH2_3B1 557.56 555.72
SiH3 954.30 953.44 SiH3 954.30 953.44

6
Ref/atomization_energies
View File

@ -22,7 +22,7 @@ H2O 973.05 974.94
H2O2 1124.05 1126.34 H2O2 1124.05 1126.34
H2S 766.92 768.72 H2S 766.92 768.72
H3COH 2141.49 2147.84 H3COH 2141.49 2147.84
H3CSH 4016.15 4038.49 H3CSH 1981.10 1987.63
HCN 1303.41 1310.97 HCN 1303.41 1310.97
HCO 1164.33 1169.59 HCO 1164.33 1169.59
HCl 448.52 449.58 HCl 448.52 449.58
@ -47,8 +47,8 @@ PH3 1010.33 1012.24
S2 431.42 433.94 S2 431.42 433.94
SO 526.33 528.72 SO 526.33 528.72
SO2 1086.86 1091.61 SO2 1086.86 1091.61
Si2 431.42 433.94 Si2 307.15 307.75
Si2H6 2626.11 2631.54 Si2H6 2240.41 2240.54
SiH2_1A1 642.99 643.11 SiH2_1A1 642.99 643.11
SiH2_3B1 557.56 555.72 SiH2_3B1 557.56 555.72
SiH3 954.30 953.44 SiH3 954.30 953.44