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added the core valence calculations

This commit is contained in:
eginer 2019-04-08 20:56:21 +02:00
parent 0f07bcf3ce
commit 466f2a61ff
6 changed files with 54 additions and 54 deletions
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18
Data_DFT/data_LDA_vdz
View File

@ -1,5 +1,5 @@
Be -0.0411296109 -0.0411296109
BeH -0.0451397717 -0.0451397717
Be -0.0152125758 -0.0152125758
BeH -0.0196834575 -0.0196834575
C -0.0596400948 -0.0184012347
C2H2 -0.1448958878 -0.0652811319
C2H4 -0.1517565588 -0.0723008276
@ -32,10 +32,10 @@ HCO -0.1691790677 -0.0877240197
HCl -0.3310497494 -0.0647475685
HF -0.1214813406 -0.0796937228
HOCl -0.4317480291 -0.1236926972
Li -0.0364597207 -0.0364597207
Li2 -0.0747511479 -0.0747511479
LiF -0.1606895994 -0.1189882948
LiH -0.0419134352 -0.0419134352
Li -0.0122678195 -0.0122678195
Li2 -0.0261807922 -0.0261807922
LiF -0.1367659779 -0.0950754933
LiH -0.0178192704 -0.0178192704
Mg -0.2531853369 -0.2113848654
N -0.0701772297 -0.0279005476
N2 -0.1639443118 -0.0819411870
@ -44,9 +44,9 @@ NH -0.0798719280 -0.0383921290
NH2 -0.0881429325 -0.0472628265
NH3 -0.0951626623 -0.0546595486
NO -0.1782377596 -0.0956371596
Na -0.2474187261 -0.2051697323
Na2 -0.4957958603 -0.4112891849
NaCl -0.5829860248 -0.2742998032
Na -0.1334098388 -0.0926660259
Na2 -0.2680809114 -0.1866079442
NaCl -0.4690446355 -0.1618760574
O -0.0913871826 -0.0491459648
O2 -0.1924358435 -0.1091003668
OH -0.1006107646 -0.0589455105

18
Data_DFT/data_LDA_vqz
View File

@ -1,5 +1,5 @@
Be -0.0226034950 -0.0226034950
BeH -0.0224900019 -0.0224900019
Be -0.0026835439 -0.0026835439
BeH -0.0033395921 -0.0033395921
C -0.0256079522 -0.0038538522
C2H2 -0.0553072746 -0.0137639356
C2H4 -0.0554250525 -0.0143617096
@ -32,10 +32,10 @@ HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797
HF -0.0412558934 -0.0210037388
HOCl -0.2708148344 -0.0340889779
Li -0.0231626228 -0.0231626228
Li2 -0.0446972824 -0.0446972824
LiF -0.0649189145 -0.0445551110
LiH -0.0231480990 -0.0231480990
Li -0.0025462115 -0.0025462115
Li2 -0.0053448229 -0.0053448229
LiF -0.0451518419 -0.0248140183
LiH -0.0033393799 -0.0033393799
Mg -0.2264253254 -0.1856126473
N -0.0273911306 -0.0064716850
N2 -0.0614470691 -0.0199485317
@ -44,9 +44,9 @@ NH -0.0291669212 -0.0083403624
NH2 -0.0305366938 -0.0100231554
NH3 -0.0315479437 -0.0113845095
NO -0.0657633345 -0.0242928741
Na -0.2331713838 -0.1919151748
Na2 -0.4598447837 -0.3779595981
NaCl -0.4675955584 -0.2101734902
Na -0.0411498397 -0.0258495802
Na2 -0.0824702150 -0.0518847802
NaCl -0.2775842696 -0.0459631726
O -0.0334892673 -0.0125171033
O2 -0.0698591368 -0.0283863947
OH -0.0352276617 -0.0145259529

18
Data_DFT/data_LDA_vtz
View File

@ -1,5 +1,5 @@
Be -0.0327989598 -0.0327989598
BeH -0.0333801539 -0.0333801539
Be -0.0061714119 -0.0061714119
BeH -0.0078245372 -0.0078245372
C -0.0401180931 -0.0082170012
C2H2 -0.0846907991 -0.0285670680
C2H4 -0.0861738057 -0.0305819505
@ -32,10 +32,10 @@ HCO -0.1011986577 -0.0415562746
HCl -0.2732842838 -0.0329631992
HF -0.0702758722 -0.0390515788
HOCl -0.3334355943 -0.0622013870
Li -0.0252407586 -0.0252407586
Li2 -0.0505527036 -0.0505527036
LiF -0.0971317138 -0.0658197256
LiH -0.0267228684 -0.0267228684
Li -0.0050044558 -0.0050044558
Li2 -0.0106107048 -0.0106107048
LiF -0.0771792561 -0.0460065756
LiH -0.0069085519 -0.0069085519
Mg -0.2379278391 -0.1964955151
N -0.0449296695 -0.0125744500
N2 -0.0988053590 -0.0387037497
@ -44,9 +44,9 @@ NH -0.0480086507 -0.0170390457
NH2 -0.0506701293 -0.0207134036
NH3 -0.0527275152 -0.0237231901
NO -0.1075265106 -0.0462008929
Na -0.2349287586 -0.1935836879
Na2 -0.4677274364 -0.3850801760
NaCl -0.5102265837 -0.2285891276
Na -0.0754012704 -0.0477120592
Na2 -0.1509765438 -0.0958031161
NaCl -0.3512172005 -0.0832877811
O -0.0561024762 -0.0238187957
O2 -0.1157786835 -0.0534033907
OH -0.0592857464 -0.0280217832

18
Data_DFT/data_PBE_vdz
View File

@ -1,5 +1,5 @@
Be -0.0373495444 -0.0373495444
BeH -0.0410353249 -0.0410353249
Be -0.0163528296 -0.0163528296
BeH -0.0201662246 -0.0201662246
C -0.0555290731 -0.0154408226
C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090
@ -32,10 +32,10 @@ HCO -0.1757336411 -0.0954157746
HCl -0.3958443424 -0.0640517843
HF -0.1336185503 -0.0921053995
HOCl -0.5036558536 -0.1302953182
Li -0.0330698781 -0.0330698781
Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808
Li -0.0132722259 -0.0132722259
Li2 -0.0276406006 -0.0276406006
LiF -0.1482158315 -0.1068506173
LiH -0.0175420213 -0.0175420213
Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826
@ -44,9 +44,9 @@ NH -0.0791062491 -0.0377205891
NH2 -0.0893357924 -0.0487478190
NH3 -0.0977273295 -0.0575625902
NO -0.1874295428 -0.1053610308
Na -0.2785333650 -0.2497469380
Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901
Na -0.1574491136 -0.1147512576
Na2 -0.3157943517 -0.2304065706
NaCl -0.5565954746 -0.1821418638
O -0.0939427871 -0.0513523073
O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670

18
Data_DFT/data_PBE_vqz
View File

@ -1,5 +1,5 @@
Be -0.0235576391 -0.0235576391
BeH -0.0233187352 -0.0233187352
Be -0.0025083975 -0.0025083975
BeH -0.0030545204 -0.0030545204
C -0.0282419648 -0.0030630717
C2H2 -0.0606200468 -0.0119755448
C2H4 -0.0608819722 -0.0125176545
@ -32,10 +32,10 @@ HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971
HF -0.0483010693 -0.0199054622
HOCl -0.3468566375 -0.0306055931
Li -0.0229061346 -0.0229061346
Li2 -0.0443718286 -0.0443718286
LiF -0.0715679455 -0.0430849575
LiH -0.0229240227 -0.0229240227
Li -0.0024611917 -0.0024611917
Li2 -0.0051113147 -0.0051113147
LiF -0.0517790467 -0.0233153262
LiH -0.0031024211 -0.0031024211
Mg -0.2693724773 -0.2385173258
N -0.0311725114 -0.0051870823
N2 -0.0693628260 -0.0178728247
@ -44,9 +44,9 @@ NH -0.0329463658 -0.0071182518
NH2 -0.0343203618 -0.0087792264
NH3 -0.0353325375 -0.0100889634
NO -0.0749021499 -0.0220074231
Na -0.2679628225 -0.2384841339
Na2 -0.5305653690 -0.4701905209
NaCl -0.5733153392 -0.2542499358
Na -0.0526443277 -0.0259423631
Na2 -0.1054154690 -0.0520216236
NaCl -0.3595622607 -0.0435186894
O -0.0385850054 -0.0111393989
O2 -0.0801288314 -0.0258081091
OH -0.0403410267 -0.0131757347

18
Data_DFT/data_PBE_vtz
View File

@ -1,5 +1,5 @@
Be -0.0325306569 -0.0325306569
BeH -0.0331945924 -0.0331945924
Be -0.0062202473 -0.0062202473
BeH -0.0075415370 -0.0075415370
C -0.0411684378 -0.0064934805
C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499
@ -32,10 +32,10 @@ HCO -0.1091038503 -0.0399240074
HCl -0.3407775618 -0.0302917498
HF -0.0790432028 -0.0398935587
HOCl -0.4066943011 -0.0590760649
Li -0.0238585092 -0.0238585092
Li2 -0.0476676782 -0.0476676782
LiF -0.1040266425 -0.0648428704
LiH -0.0251196239 -0.0251196239
Li -0.0050297142 -0.0050297142
Li2 -0.0104664764 -0.0104664764
LiF -0.0853297923 -0.0462416987
LiH -0.0064763408 -0.0064763408
Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156
@ -44,9 +44,9 @@ NH -0.0505967515 -0.0150244755
NH2 -0.0536156340 -0.0189025185
NH3 -0.0558408576 -0.0219794921
NO -0.1168990468 -0.0446282721
Na -0.2691503667 -0.2394291191
Na2 -0.5365325185 -0.4767537691
NaCl -0.6114192833 -0.2712689181
Na -0.0934483736 -0.0531589202
Na2 -0.1869752725 -0.1065593308
NaCl -0.4361182399 -0.0854803436
O -0.0606110203 -0.0223520761
O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043