loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

updated Big data Large core

Browse Source
This commit is contained in:
eginer 2019-04-09 16:37:44 +02:00
parent ec804c2491
commit 0297c49ce1
31 changed files with 719 additions and 909 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

BIN
Big_data/Large_core/data_G2.tar Normal file
View File

Binary file not shown.

68
Big_data/Large_core/data_LDA_vdz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0411296109 -0.0028219360
BeH -0.0451397717 -0.0070182603
C -0.0596400948 -0.0184012347
C2H2 -0.1448958878 -0.0652811319
C2H4 -0.1517565588 -0.0723008276
C2H6 -0.1594202252 -0.0803728505
CH -0.0670359091 -0.0266048769
CH2_1A1 -0.0733685936 -0.0334430481
CH2_3B1 -0.0696814826 -0.0294754138
CH3 -0.0772184257 -0.0375315173
CH3Cl -0.4085558624 -0.1024556819
CH3SH -0.3917610816 -0.0895730926
CH4 -0.0829283779 -0.0435796469
CN -0.1479971196 -0.0667298520
CO -0.1654273215 -0.0836124285
CO2 -0.2672344533 -0.1447455736
CS -0.3748371970 -0.0711440795
Cl -0.3251401441 -0.0579341920
Cl2 -0.6568967089 -0.1232460738
ClF -0.4440729953 -0.1356254968
ClO -0.4248576002 -0.1164400971
F -0.1125623907 -0.0705424447
F2 -0.2302397062 -0.1465787028
H -0.0000000000 -0.0000000000
H2CO -0.1748352859 -0.0937907711
H2O -0.1083279486 -0.0669620722
H2O2 -0.2069200812 -0.1240032674
H2S -0.3141739560 -0.0517443352
H3COH -0.1839785398 -0.1031916885
HCN -0.1545741837 -0.0738160602
HCO -0.1691790677 -0.0877240197
HCl -0.3310497494 -0.0647475685
HF -0.1214813406 -0.0796937228
HOCl -0.4317480291 -0.1236926972
Li -0.0364597207 0.0000000000
Li2 -0.0747511479 -0.0018626072
LiF -0.1606895994 -0.0824649104
LiH -0.0419134352 -0.0054768650
Mg -0.2531853369 -0.2113848654
N -0.0701772297 -0.0279005476
N2 -0.1639443118 -0.0819411870
N2H4 -0.1830229364 -0.1017406503
NH -0.0798719280 -0.0383921290
NH2 -0.0881429325 -0.0472628265
NH3 -0.0951626623 -0.0546595486
NO -0.1782377596 -0.0956371596
Na -0.2474187261 0.0000000000
Na2 -0.4957958603 -0.0014582767
NaCl -0.5829860248 -0.0693074207
O -0.0913871826 -0.0491459648
O2 -0.1924358435 -0.1091003668
OH -0.1006107646 -0.0589455105
P -0.2820743418 -0.0205650148
P2 -0.5838692875 -0.0635870062
PH2 -0.2943513251 -0.0348143475
PH3 -0.2988534453 -0.0401890780
S -0.3030748271 -0.0387466998
S2 -0.6159429379 -0.0887580120
SO -0.4044790978 -0.0997483477
SO2 -0.5086885425 -0.1644435016
Si -0.2715108952 -0.0131871202
Si2 -0.5507656768 -0.0356397461
Si2H6 -0.5724035623 -0.0610019011
SiH2_1A1 -0.2770785343 -0.0214967547
SiH2_3B1 -0.2747277534 -0.0190260608
SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674

68
Big_data/Large_core/data_LDA_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0226034950 -0.0004796482
BeH -0.0224900019 -0.0011223475
C -0.0256079522 -0.0038538522
C2H2 -0.0553072746 -0.0137639356
C2H4 -0.0554250525 -0.0143617096
C2H6 -0.0556973191 -0.0152403286
CH -0.0266095052 -0.0052982847
CH2_1A1 -0.0273506173 -0.0064476154
CH2_3B1 -0.0263060521 -0.0054322983
CH3 -0.0273519911 -0.0068686778
CH3Cl -0.2626543069 -0.0262658191
CH3SH -0.2572885998 -0.0208586533
CH4 -0.0279868497 -0.0078736192
CN -0.0576936373 -0.0157170722
CO -0.0630029244 -0.0212213553
CO2 -0.0991628514 -0.0372876322
CS -0.2571902172 -0.0190279402
Cl -0.2341230707 -0.0173300362
Cl2 -0.4698487637 -0.0371925352
ClF -0.2754060390 -0.0388641555
ClO -0.2698072993 -0.0328873819
F -0.0395812282 -0.0191105456
F2 -0.0808598710 -0.0401906263
H -0.0000000000 -0.0000000000
H2CO -0.0635697811 -0.0224471922
H2O -0.0364858227 -0.0160675916
H2O2 -0.0721186696 -0.0310657487
H2S -0.2293728691 -0.0131299463
H3COH -0.0641087935 -0.0234083920
HCN -0.0585180297 -0.0169727834
HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797
HF -0.0412558934 -0.0210037388
HOCl -0.2708148344 -0.0340889779
Li -0.0231626228 0.0000000000
Li2 -0.0446972824 -0.0002664255
LiF -0.0649189145 -0.0222366052
LiH -0.0231480990 -0.0007838816
Mg -0.2264253254 -0.1856126473
N -0.0273911306 -0.0064716850
N2 -0.0614470691 -0.0199485317
N2H4 -0.0627860072 -0.0222160809
NH -0.0291669212 -0.0083403624
NH2 -0.0305366938 -0.0100231554
NH3 -0.0315479437 -0.0113845095
NO -0.0657633345 -0.0242928741
Na -0.2326725854 -0.0000000000
Na2 -0.4598447837 -0.0002129626
NaCl -0.4675955584 -0.0201075273
O -0.0334892673 -0.0125171033
O2 -0.0698591368 -0.0283863947
OH -0.0352276617 -0.0145259529
P -0.2234275884 -0.0051410935
P2 -0.4518257024 -0.0170555308
PH2 -0.2246236901 -0.0077971807
PH3 -0.2248048501 -0.0086965341
S -0.2284186759 -0.0108513269
S2 -0.4590981218 -0.0254211398
SO -0.2645103409 -0.0271060187
SO2 -0.3014393007 -0.0445448605
Si -0.2242036412 -0.0030920144
Si2 -0.4497544981 -0.0088170087
Si2H6 -0.4463545366 -0.0121795688
SiH2_1A1 -0.2184517625 -0.0041135456
SiH2_3B1 -0.2175495369 -0.0034810085
SiH3 -0.2228388010 -0.0051119460
SiH4 -0.2225532924 -0.0060466993
SiO -0.2612306201 -0.0208146830

68
Big_data/Large_core/data_LDA_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0327989598 -0.0011630069
BeH -0.0333801539 -0.0027288033
C -0.0401180931 -0.0082170012
C2H2 -0.0846907991 -0.0285670680
C2H4 -0.0861738057 -0.0305819505
C2H6 -0.0878086275 -0.0330794992
CH -0.0414726030 -0.0113089160
CH2_1A1 -0.0429234590 -0.0139175032
CH2_3B1 -0.0407741586 -0.0120329904
CH3 -0.0431000736 -0.0152105043
CH3Cl -0.3170219303 -0.0492907271
CH3SH -0.3062867717 -0.0410707426
CH4 -0.0447416356 -0.0174931129
CN -0.0910279914 -0.0310474769
CO -0.1011619981 -0.0405239904
CO2 -0.1600466096 -0.0706050744
CS -0.3042301655 -0.0353892900
Cl -0.2716002787 -0.0303364272
Cl2 -0.5460300760 -0.0650948749
ClF -0.3414703156 -0.0695192538
ClO -0.3313872875 -0.0593748094
F -0.0670869374 -0.0350413971
F2 -0.1365021988 -0.0732336749
H -0.0000000000 -0.0000000000
H2CO -0.1022983288 -0.0437820557
H2O -0.0618798151 -0.0313983132
H2O2 -0.1209514091 -0.0593992429
H2S -0.2625301206 -0.0247925688
H3COH -0.1046055790 -0.0467469333
HCN -0.0920116133 -0.0338793784
HCO -0.1011986577 -0.0415562746
HCl -0.2732842838 -0.0329631992
HF -0.0702758722 -0.0390515788
HOCl -0.3334355943 -0.0622013870
Li -0.0252407586 0.0000000000
Li2 -0.0505527036 -0.0006727943
LiF -0.0971317138 -0.0408525388
LiH -0.0267228684 -0.0018707567
Mg -0.2379278391 -0.1964955151
N -0.0449296695 -0.0125744500
N2 -0.0988053590 -0.0387037497
N2H4 -0.1038666453 -0.0452949086
NH -0.0480086507 -0.0170390457
NH2 -0.0506701293 -0.0207134036
NH3 -0.0527275152 -0.0237231901
NO -0.1075265106 -0.0462008929
Na -0.2349287586 0.0000000000
Na2 -0.4677274364 -0.0004646480
NaCl -0.5102265837 -0.0355649240
O -0.0561024762 -0.0238187957
O2 -0.1157786835 -0.0534033907
OH -0.0592857464 -0.0280217832
P -0.2454871270 -0.0100369599
P2 -0.4998236961 -0.0319527336
PH2 -0.2487133414 -0.0156071588
PH3 -0.2494577700 -0.0176393280
S -0.2596834599 -0.0197274715
S2 -0.5235551985 -0.0460842388
SO -0.3199384469 -0.0499824101
SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310
Si2 -0.4721940381 -0.0172961327
Si2H6 -0.4737710886 -0.0257169440
SiH2_1A1 -0.2328012114 -0.0086983106
SiH2_3B1 -0.2313789330 -0.0075890537
SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091
SiO -0.2975595719 -0.0389182995

68
Big_data/Large_core/data_PBE_vdz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0373495444 -0.0018645687
BeH -0.0410353249 -0.0055543337
C -0.0555290731 -0.0154408226
C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090
C2H6 -0.1584151508 -0.0811723311
CH -0.0645167432 -0.0252034053
CH2_1A1 -0.0719888543 -0.0331095335
CH2_3B1 -0.0671338360 -0.0278347317
CH3 -0.0758564859 -0.0370715429
CH3Cl -0.4733004748 -0.1026996287
CH3SH -0.4492819889 -0.0880480425
CH4 -0.0822254875 -0.0437158999
CN -0.1500879138 -0.0703613330
CO -0.1726132269 -0.0919640581
CO2 -0.2831236534 -0.1616481462
CS -0.4329368116 -0.0703841291
Cl -0.3885209083 -0.0560078694
Cl2 -0.7871856722 -0.1227184008
ClF -0.5211913520 -0.1475015946
ClO -0.4957172706 -0.1218540945
F -0.1223201573 -0.0803409119
F2 -0.2533785738 -0.1698863231
H 0.0000000000 0.0000000000
H2CO -0.1821036470 -0.1020535445
H2O -0.1151843702 -0.0739483867
H2O2 -0.2202808130 -0.1375984600
H2S -0.3717446584 -0.0492649617
H3COH -0.1907827429 -0.1110545651
HCN -0.1580317403 -0.0784949888
HCO -0.1757336411 -0.0954157746
HCl -0.3958443424 -0.0640517843
HF -0.1336185503 -0.0921053995
HOCl -0.5036558536 -0.1302953182
Li -0.0330698781 0.0000000000
Li2 -0.0673607104 -0.0010758669
LiF -0.1679773531 -0.0930374873
LiH -0.0373274808 -0.0041116846
Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826
N2H4 -0.1885832595 -0.1081508455
NH -0.0791062491 -0.0377205891
NH2 -0.0893357924 -0.0487478190
NH3 -0.0977273295 -0.0575625902
NO -0.1874295428 -0.1053610308
Na -0.2785333650 0.0000000000
Na2 -0.5577420799 -0.0008013498
NaCl -0.6776475844 -0.0669978135
O -0.0939427871 -0.0513523073
O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670
P -0.3312195545 -0.0157751787
P2 -0.6883597046 -0.0595575128
PH2 -0.3449442313 -0.0310183698
PH3 -0.3499867422 -0.0366850358
S -0.3584611026 -0.0345136617
S2 -0.7311532954 -0.0845961237
SO -0.4682625281 -0.1038642151
SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029
Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 -0.3228807680 -0.0182802113
SiH2_3B1 -0.3202698623 -0.0156271327
SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882

68
Big_data/Large_core/data_PBE_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0235576391 -0.0003798255
BeH -0.0233187352 -0.0008763376
C -0.0282419648 -0.0030630717
C2H2 -0.0606200468 -0.0119755448
C2H4 -0.0608819722 -0.0125176545
C2H6 -0.0610255755 -0.0132726149
CH -0.0292478126 -0.0044614099
CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974
CH3SH -0.3251738923 -0.0179824470
CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444
CO2 -0.1124125764 -0.0340507125
CS -0.3251387959 -0.0164359194
Cl -0.3049264563 -0.0151517552
Cl2 -0.6115265305 -0.0328159656
ClF -0.3534094480 -0.0356824329
ClO -0.3459213824 -0.0294651929
F -0.0466591205 -0.0180274063
F2 -0.0951614651 -0.0382108562
H 0.0000000000 0.0000000000
H2CO -0.0715539636 -0.0203281428
H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318
HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971
HF -0.0483010693 -0.0199054622
HOCl -0.3468566375 -0.0306055931
Li -0.0229061346 0.0000000000
Li2 -0.0443718286 -0.0001939370
LiF -0.0715679455 -0.0208159275
LiH -0.0229240227 -0.0006299143
Mg -0.2693724773 -0.2385173258
N -0.0311725114 -0.0051870823
N2 -0.0693628260 -0.0178728247
N2H4 -0.0703632498 -0.0197206599
NH -0.0329463658 -0.0071182518
NH2 -0.0343203618 -0.0087792264
NH3 -0.0353325375 -0.0100889634
NO -0.0749021499 -0.0220074231
Na -0.2673141225 0.0000000000
Na2 -0.5305653690 -0.0001480993
NaCl -0.5733153392 -0.0175454915
O -0.0385850054 -0.0111393989
O2 -0.0801288314 -0.0258081091
OH -0.0403410267 -0.0131757347
P -0.2832432046 -0.0038792450
P2 -0.5715948895 -0.0142105257
PH2 -0.2847421392 -0.0064345085
PH3 -0.2850974801 -0.0072918966
S -0.2933872745 -0.0089693058
S2 -0.5892125042 -0.0216204348
SO -0.3347796338 -0.0239853905
SO2 -0.3771947300 -0.0403339942
Si -0.2782040705 -0.0023024058
Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 -0.2746496044 -0.0033834099
SiH2_3B1 -0.2738695084 -0.0027802493
SiH3 -0.2779812881 -0.0041906696
SiH4 -0.2780650968 -0.0050538603
SiO -0.3208553523 -0.0185333513

68
Big_data/Large_core/data_PBE_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0325306569 -0.0008444681
BeH -0.0331945924 -0.0020745456
C -0.0411684378 -0.0064934805
C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499
C2H6 -0.0906831431 -0.0296264968
CH -0.0429427220 -0.0097237689
CH2_1A1 -0.0444852842 -0.0123189367
CH2_3B1 -0.0421091779 -0.0102436051
CH3 -0.0443770562 -0.0134047565
CH3Cl -0.3861816724 -0.0451000521
CH3SH -0.3695069357 -0.0366441645
CH4 -0.0459282042 -0.0155996637
CN -0.0966230050 -0.0287792593
CO -0.1095163979 -0.0393579515
CO2 -0.1746428416 -0.0690569677
CS -0.3683411313 -0.0319566099
Cl -0.3388054959 -0.0275037956
Cl2 -0.6813286632 -0.0601464762
ClF -0.4179615358 -0.0680536891
ClO -0.4044993952 -0.0562403873
F -0.0753008898 -0.0355395040
F2 -0.1540322978 -0.0751839636
H 0.0000000000 0.0000000000
H2CO -0.1100983348 -0.0420315324
H2O -0.0674334833 -0.0305928982
H2O2 -0.1321928738 -0.0580857532
H2S -0.3241387118 -0.0219066781
H3COH -0.1118310819 -0.0444610579
HCN -0.0977864159 -0.0316200817
HCO -0.1091038503 -0.0399240074
HCl -0.3407775618 -0.0302917498
HF -0.0790432028 -0.0398935587
HOCl -0.4066943011 -0.0590760649
Li -0.0238585092 0.0000000000
Li2 -0.0476676782 -0.0004385546
LiF -0.1040266425 -0.0410358464
LiH -0.0251196239 -0.0014091332
Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156
N2H4 -0.1105120995 -0.0422192119
NH -0.0505967515 -0.0150244755
NH2 -0.0536156340 -0.0189025185
NH3 -0.0558408576 -0.0219794921
NO -0.1168990468 -0.0446282721
Na -0.2691503667 0.0000000000
Na2 -0.5365325185 -0.0002862270
NaCl -0.6114192833 -0.0322092207
O -0.0606110203 -0.0223520761
O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043
P -0.3015247321 -0.0074829792
P2 -0.6131752059 -0.0277707943
PH2 -0.3050601181 -0.0130259989
PH3 -0.3059083753 -0.0149938440
S -0.3207860166 -0.0166550513
S2 -0.6469358670 -0.0409170166
SO -0.3871355659 -0.0467347673
SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889
Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598
SiH2_1A1 -0.2844021324 -0.0070843332
SiH2_3B1 -0.2829732592 -0.0059503541
SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108

68
Big_data/Large_core/vdz/data_CC+LDA_ful_vdz
View File

@ -1,68 +0,0 @@
Be -14.6579722059
BeH -15.2333775837
C -37.8199644218
C2H2 -77.2536034648
C2H4 -78.5063388768
C2H6 -79.7420475112
CH -38.4469477581
CH2_1A1 -39.0957974576
CH2_3B1 -39.1111682586
CH3 -39.7931657917
CH3Cl -499.848610192
CH4 -40.4701938959
CN -92.6383412936
CO -113.219990032
CO2 -188.414953203
CS -435.979479227
Cl -459.923990294
Cl2 -919.920802819
ClF -559.638071765
ClO -534.99896492
F -99.6401033297
F2 -199.326292716
H -0.49927840342
H2CO -114.393359656
H2O -76.3495228696
H2O2 -151.400630931
H2S -399.179266256
H3COH -115.60443958
H3CSH -438.446712252
HCN -93.3427418007
HCO -113.745130228
HCl -460.585661739
HF -100.349637421
HOCl -535.660737039
Li -7.46887960038
Li2 -14.9753845259
LiF -107.315615129
LiH -8.0563323221
Mg -199.894358767
N -54.5486101657
N2 -109.439416962
N2H4 -111.753525346
NH -55.171320476
NH2 -55.8210126465
NH3 -56.4976254753
NO -129.77628011
Na -162.100445368
Na2 -324.22622859
NaCl -622.171563545
O -75.0012773026
O2 -150.177725434
OH -75.6599267096
P -341.073399372
P2 -682.307856357
PH2 -342.302904125
PH3 -342.936477625
S -397.903573527
S2 -795.946851978
SO -473.066976568
SO2 -548.225397742
Si -289.186543405
Si2 -578.477954327
Si2H6 -582.183474712
SiH2_1A1 -290.414511034
SiH2_3B1 -290.382489173
SiH3 -291.031621264
SiH4 -291.680851173
SiO -364.458391562

68
Big_data/Large_core/vdz/data_CC+LDA_val_vdz
View File

@ -1,68 +0,0 @@
Be -14.6579722059
BeH -15.2333775837
C -37.7787255617
C2H2 -77.1739887089
C2H4 -78.4268831456
C2H6 -79.6630001365
CH -38.4065167259
CH2_1A1 -39.0558719121
CH2_3B1 -39.0709621898
CH3 -39.7534788833
CH3Cl -499.542510012
CH4 -40.4308451649
CN -92.557074026
CO -113.138175139
CO2 -188.292464324
CS -435.675786109
Cl -459.656784342
Cl2 -919.387152184
ClF -559.329624267
ClO -534.690547417
F -99.5980833837
F2 -199.242631713
H -0.49927840342
H2CO -114.312315141
H2O -76.3081569932
H2O2 -151.317714117
H2S -398.916836635
H3COH -115.523652729
H3CSH -438.144524263
HCN -93.2619836772
HCO -113.66367518
HCl -460.319359559
HF -100.307849803
HOCl -535.352681707
Li -7.46887960038
Li2 -14.9753845259
LiF -107.273913825
LiH -8.0563323221
Mg -199.852558295
N -54.5063334836
N2 -109.357413837
N2H4 -111.67224306
NH -55.129840677
NH2 -55.7801325405
NH3 -56.4571223616
NO -129.69367951
Na -162.058196374
Na2 -324.141721915
NaCl -621.862877323
O -74.9590360848
O2 -150.094389957
OH -75.6182614555
P -340.811890045
P2 -681.787574076
PH2 -342.043367148
PH3 -342.677813258
S -397.6392454
S2 -795.419667052
SO -472.762245818
SO2 -547.881152702
Si -288.92821963
Si2 -577.962828396
Si2H6 -581.672073051
SiH2_1A1 -290.158929255
SiH2_3B1 -290.126787481
SiH3 -290.775315479
SiH4 -291.425309549
SiO -364.159671707

68
Big_data/Large_core/vdz/data_CC+PBE_ful_vdz
View File

@ -1,68 +0,0 @@
Be -14.6541921394
BeH -15.2292731369
C -37.8158534001
C2H2 -77.2536825651
C2H4 -78.5059101577
C2H6 -79.7410424368
CH -38.4444285922
CH2_1A1 -39.0944177183
CH2_3B1 -39.108620612
CH3 -39.7918038519
CH3Cl -499.913354805
CH4 -40.4694910055
CN -92.6404320878
CO -113.227175937
CO2 -188.430842403
CS -436.037578842
Cl -459.987371058
Cl2 -920.051091782
ClF -559.715190122
ClO -535.069824591
F -99.6498610963
F2 -199.349431584
H -0.49927840342
H2CO -114.400628017
H2O -76.3563792912
H2O2 -151.413991663
H2S -399.236836958
H3COH -115.611243783
H3CSH -438.504233159
HCN -93.3461993573
HCO -113.751684801
HCl -460.650456332
HF -100.36177463
HOCl -535.732644864
Li -7.46548975778
Li2 -14.9679940884
LiF -107.322902883
LiH -8.0517463677
Mg -199.930797072
N -54.545274297
N2 -109.446498175
N2H4 -111.75908567
NH -55.1705547971
NH2 -55.8222055064
NH3 -56.5001901425
NO -129.785471893
Na -162.131560007
Na2 -324.28817481
NaCl -622.266225104
O -75.0038329071
O2 -150.188981159
OH -75.6649212788
P -341.122544585
P2 -682.412346775
PH2 -342.353497031
PH3 -342.987610922
S -397.958959803
S2 -796.062062335
SO -473.130759998
SO2 -548.299886885
Si -289.231361302
Si2 -578.56994727
Si2H6 -582.275150219
SiH2_1A1 -290.460313268
SiH2_3B1 -290.428031282
SiH3 -291.076775109
SiH4 -291.726186439
SiO -364.511671407

68
Big_data/Large_core/vdz/data_CC+PBE_val_vdz
View File

@ -1,68 +0,0 @@
Be -14.6541921394
BeH -15.2292731369
C -37.7757651496
C2H2 -77.1758679532
C2H4 -78.428323527
C2H6 -79.6637996171
CH -38.4051152543
CH2_1A1 -39.0555383975
CH2_3B1 -39.0693215077
CH3 -39.7530189089
CH3Cl -499.542753959
CH4 -40.4309814179
CN -92.560705507
CO -113.146526768
CO2 -188.309366896
CS -435.675026159
Cl -459.654858019
Cl2 -919.386624511
ClF -559.341500365
ClO -534.695961415
F -99.6078818509
F2 -199.265939333
H -0.49927840342
H2CO -114.320577914
H2O -76.3151433077
H2O2 -151.33130931
H2S -398.914357262
H3COH -115.531515605
H3CSH -438.142999213
HCN -93.2666626058
HCO -113.671366935
HCl -460.318663774
HF -100.32026148
HOCl -535.359284328
Li -7.46548975778
Li2 -14.9679940884
LiF -107.281539453
LiH -8.0517463677
Mg -199.902108035
N -54.5026215
N2 -109.365262933
N2H4 -111.678653256
NH -55.1291691371
NH2 -55.781617533
NH3 -56.4600254032
NO -129.703403381
Na -162.10277358
Na2 -324.230468886
NaCl -621.90568321
O -74.9612424273
O2 -150.105842245
OH -75.623249912
P -340.807100209
P2 -681.783544583
PH2 -342.03957117
PH3 -342.674309216
S -397.635012362
S2 -795.415505164
SO -472.766361685
SO2 -547.895789242
Si -288.924775313
Si2 -577.957798579
Si2H6 -581.665435081
SiH2_1A1 -290.155712711
SiH2_3B1 -290.123388553
SiH3 -290.771528374
SiH4 -291.421421968
SiO -364.164148528

68
Big_data/Large_core/vdz/data_CC_vdz
View File

@ -1,68 +0,0 @@
Be -14.616842595
BeH -15.188237812
C -37.760324327
C2H2 -77.108707577
C2H4 -78.354582318
C2H6 -79.582627286
CH -38.379911849
CH2_1A1 -39.022428864
CH2_3B1 -39.041486776
CH3 -39.715947366
CH3Cl -499.44005433
CH4 -40.387265518
CN -92.490344174
CO -113.05456271
CO2 -188.14771875
CS -435.60464203
Cl -459.59885015
Cl2 -919.26390611
ClF -559.19399877
ClO -534.57410732
F -99.527540939
F2 -199.09605301
H -0.49927840342
H2CO -114.21852437
H2O -76.241194921
H2O2 -151.19371085
H2S -398.8650923
H3COH -115.42046104
H3CSH -438.05495117
HCN -93.188167617
HCO -113.57595116
HCl -460.25461199
HF -100.22815608
HOCl -535.22898901
Li -7.43241987968
Li2 -14.900633378
LiF -107.15492553
LiH -8.0144188869
Mg -199.64117343
N -54.478432936
N2 -109.27547265
N2H4 -111.57050241
NH -55.091448548
NH2 -55.732869714
NH3 -56.402462813
NO -129.59804235
Na -161.853026642
Na2 -323.73043273
NaCl -621.58857752
O -74.90989012
O2 -149.98528959
OH -75.559315945
P -340.79132503
P2 -681.72398707
PH2 -342.0085528
PH3 -342.63762418
S -397.6004987
S2 -795.33090904
SO -472.66249747
SO2 -547.7167092
Si -288.91503251
Si2 -577.92718865
Si2H6 -581.61107115
SiH2_1A1 -290.1374325
SiH2_3B1 -290.10776142
SiH3 -290.74824476
SiH4 -291.39270607
SiO -364.08048254

2
Big_data/Large_core/vdz/data_CC_vdz_g09
View File

@ -32,7 +32,7 @@ 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 -7.43241987968 Li -7.43241987968
Li2 -0.14900633378D+02 Li2 -0.14900633378D+02
LiF -0.10715492553D+03 LiF -0.10715492553D+03
LiH -0.80144188869D+01 LiH -0.80144188869D+01

68
Big_data/Large_core/vdz/data_HF_vtz_g09
View File

@ -1,68 +0,0 @@
Be -14.5728734683
BeH -15.1520634336
C -37.6867080510
C2H2 -76.8497451593
C2H4 -78.0637981585
C2H6 -79.2595545398
CH -38.2766759531
CH2_1A1 -38.8917442758
CH2_3B1 -38.9320398031
CH3 -39.5728452023
CH3Cl -499.147538456
CH4 -40.2132149128
CN -92.2179193957
CO -112.780014938
CO2 -187.706597478
CS -435.352385868
Cl -459.479836512
Cl2 -918.998334741
ClF -558.900122361
ClO -534.296487509
F -99.4009352589
F2 -198.754873468
H -0.499809811302
H2CO -113.911797007
H2O -76.0567455313
H2O2 -150.836094251
H2S -398.712782062
H3COH -115.088921072
H3CSH -437.756243637
HCN -92.9082451344
HCO -113.286702635
HCl -460.106681304
HF -100.057890899
HOCl -534.918793658
Li -7.43267885824
Li2 -14.8715841772
LiF -106.980120380
LiH -7.98664775728
Mg -199.613347406
N -54.3973578376
N2 -108.983253708
N2H4 -111.223609225
NH -54.9732793879
NH2 -55.5806435313
NH3 -56.2173595670
NO -129.288918187
Na -161.857995939
Na2 -323.714559865
NaCl -621.453539083
O -74.8056444139
O2 -149.652797894
OH -75.4141840338
P -340.715983797
P2 -681.489576996
PH2 -341.881329608
PH3 -342.487162587
S -397.503612308
S2 -795.081006697
SO -472.384509583
SO2 -547.285618713
Si -288.852151488
Si2 -577.773725037
Si2H6 -581.370850734
SiH2_1A1 -290.030181359
SiH2_3B1 -290.021645441
SiH3 -290.638696702
SiH4 -291.260546456
SiO -363.838708411

18
Big_data/Large_core/vdz/data_LDA_vdz
View File

@ -1,5 +1,5 @@
Be -0.0411296109 -0.0411296109 Be -0.0411296109 -0.0028219360
BeH -0.0451397717 -0.0451397717 BeH -0.0451397717 -0.0070182603
C -0.0596400948 -0.0184012347 C -0.0596400948 -0.0184012347
C2H2 -0.1448958878 -0.0652811319 C2H2 -0.1448958878 -0.0652811319
C2H4 -0.1517565588 -0.0723008276 C2H4 -0.1517565588 -0.0723008276
@ -32,10 +32,10 @@ HCO -0.1691790677 -0.0877240197
HCl -0.3310497494 -0.0647475685 HCl -0.3310497494 -0.0647475685
HF -0.1214813406 -0.0796937228 HF -0.1214813406 -0.0796937228
HOCl -0.4317480291 -0.1236926972 HOCl -0.4317480291 -0.1236926972
Li -0.0364597207 -0.0364597207 Li -0.0364597207 0.0000000000
Li2 -0.0747511479 -0.0747511479 Li2 -0.0747511479 -0.0018626072
LiF -0.1606895994 -0.1189882948 LiF -0.1606895994 -0.0824649104
LiH -0.0419134352 -0.0419134352 LiH -0.0419134352 -0.0054768650
Mg -0.2531853369 -0.2113848654 Mg -0.2531853369 -0.2113848654
N -0.0701772297 -0.0279005476 N -0.0701772297 -0.0279005476
N2 -0.1639443118 -0.0819411870 N2 -0.1639443118 -0.0819411870
@ -44,9 +44,9 @@ NH -0.0798719280 -0.0383921290
NH2 -0.0881429325 -0.0472628265 NH2 -0.0881429325 -0.0472628265
NH3 -0.0951626623 -0.0546595486 NH3 -0.0951626623 -0.0546595486
NO -0.1782377596 -0.0956371596 NO -0.1782377596 -0.0956371596
Na -0.2474187261 -0.2051697323 Na -0.2474187261 0.0000000000
Na2 -0.4957958603 -0.4112891849 Na2 -0.4957958603 -0.0014582767
NaCl -0.5829860248 -0.2742998032 NaCl -0.5829860248 -0.0693074207
O -0.0913871826 -0.0491459648 O -0.0913871826 -0.0491459648
O2 -0.1924358435 -0.1091003668 O2 -0.1924358435 -0.1091003668
OH -0.1006107646 -0.0589455105 OH -0.1006107646 -0.0589455105

18
Big_data/Large_core/vdz/data_PBE_vdz
View File

@ -1,5 +1,5 @@
Be -0.0373495444 -0.0373495444 Be -0.0373495444 -0.0018645687
BeH -0.0410353249 -0.0410353249 BeH -0.0410353249 -0.0055543337
C -0.0555290731 -0.0154408226 C -0.0555290731 -0.0154408226
C2H2 -0.1449749881 -0.0671603762 C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090 C2H4 -0.1513278397 -0.0737412090
@ -32,10 +32,10 @@ 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 Li -0.0330698781 0.0000000000
Li2 -0.0673607104 -0.0673607104 Li2 -0.0673607104 -0.0010758669
LiF -0.1679773531 -0.1266139230 LiF -0.1679773531 -0.0930374873
LiH -0.0373274808 -0.0373274808 LiH -0.0373274808 -0.0041116846
Mg -0.2896236416 -0.2609346054 Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640 N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826 N2 -0.1710255251 -0.0897902826
@ -44,9 +44,9 @@ 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 Na -0.2785333650 0.0000000000
Na2 -0.5577420799 -0.5000361560 Na2 -0.5577420799 -0.0008013498
NaCl -0.6776475844 -0.3171056901 NaCl -0.6776475844 -0.0669978135
O -0.0939427871 -0.0513523073 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

49
Big_data/Large_core/vdz/produce_data_DFT.py
View File

@ -1,49 +0,0 @@
#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
LDA_ful.append(float(a[1]))
LDA_val.append(float(a[2]))
with open(filePBE, "r") as fp:
for line in fp:
a=line.split()
PBE_ful.append(float(a[1]))
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

12
Big_data/Large_core/vdz/script.sh
View File

@ -1,12 +0,0 @@
atom=$1
mol=${atom}2
file=$2
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
Eatom=-${Eatom}
Emol=-${Emol}
echo $Eatom $Emol
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
echo $de

68
Big_data/Large_core/vqz/data_CC_vqz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -0.14618950681D+02
BeH -0.15198140633D+02
C -0.37786447705D+02
C2H2 -0.77209206009D+02
C2H4 -0.78461619409D+02
C2H6 -0.79698640985D+02
CH -0.38418706669D+02
CH2_1A1 -0.39071754359D+02
CH2_3B1 -0.39087257474D+02
CH3 -0.39772407249D+02
CH3Cl -0.49960292293D+03
CH4 -0.40450848876D+02
CN -0.92591638542D+02
CO -0.11318790475D+03
CO2 -0.18838456325D+03
CS -0.43571976695D+03
Cl -0.45969324757D+03
Cl2 -0.91947564418D+03
ClF -0.55943785629D+03
ClO -0.53478272671D+03
F -0.99650199433D+02
F2 -0.19935854395D+03
H -0.499945568583
H2CO -0.11436884198D+03
H2O -0.76359763143D+02
H2O2 -0.15140815198D+03
H2S -0.39895549506D+03
H3COH -0.11558880806D+03
H3CSH -0.43820097840D+03
HCN -0.93301254992D+02
HCO -0.11371787862D+03
HCl -0.46036210782D+03
HF -0.10037316856D+03
HOCl -0.53544450122D+03
Li -7.43269512830
Li2 -0.14903677872D+02
LiF -0.10730011261D+03
LiH -0.80239171451D+01
Mg -0.19964815283D+03
N -0.54524683358D+02
N2 -0.10940438477D+03
N2H4 -0.11173585974D+03
NH -0.55154450368D+02
NH2 -0.55810717987D+02
NH3 -0.56492989182D+02
NO -0.12975451840D+03
Na -161.858676410
Na2 -0.32374336585D+03
NaCl -0.62170648257D+03
O -0.74993456741D+02
O2 -0.15017356212D+03
OH -0.75661553971D+02
P -0.34082784835D+03
P2 -0.68183204008D+03
PH2 -0.34206968958D+03
PH3 -0.34270793893D+03
S -0.39766701064D+03
S2 -0.79549120287D+03
SO -0.47285245443D+03
SO2 -0.54804663959D+03
Si -0.28893754890D+03
Si2 -0.57799220369D+03
Si2H6 -0.58172021928D+03
SiH2_1A1 -0.29017997596D+03
SiH2_3B1 -0.29014781856D+03
SiH3 -0.29079780777D+03
SiH4 -0.29145070837D+03
SiO -0.36422905944D+03

68
Big_data/Large_core/vqz/data_HF_vqz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -14.5729680887
BeH -15.1530586561
C -37.6882982133
C2H2 -76.8547694185
C2H4 -78.0690739126
C2H6 -79.2647765432
CH -38.2789458981
CH2_1A1 -38.8944827373
CH2_3B1 -38.9344873301
CH3 -39.5755866163
CH3Cl -499.154327809
CH4 -40.2160189855
CN -92.2241923890
CO -112.788485682
CO2 -187.720994643
CS -435.359169203
Cl -459.483237180
Cl2 -919.006810421
ClF -558.914212603
ClO -534.307297509
F -99.4089518009
F2 -198.771140754
H -0.499945568583
H2CO -113.920797665
H2O -76.0643858470
H2O2 -150.848390371
H2S -398.717732363
H3COH -115.098398154
H3CSH -437.763602519
HCN -92.9145652836
HCO -113.295540679
HCl -460.111065983
HF -100.067559272
HOCl -534.929667132
Li -7.43269512830
Li2 -14.8717288551
LiF -106.990662525
LiH -7.98718094862
Mg -199.614232889
N -54.4001758826
N2 -108.990857991
N2H4 -111.232836051
NH -54.9770069894
NH2 -55.5851659656
NH3 -56.2225361861
NO -129.298404896
Na -161.858676410
Na2 -323.715944437
NaCl -621.458495757
O -74.8108432950
O2 -149.664216374
OH -75.4206033808
P -340.718334671
P2 -681.496943950
PH2 -341.885504842
PH3 -342.492094937
S -397.506630709
S2 -795.089081822
SO -472.397041436
SO2 -547.310486557
Si -288.854107063
Si2 -577.778589221
Si2H6 -581.380512618
SiH2_1A1 -290.033709154
SiH2_3B1 -290.025484583
SiH3 -290.643381704
SiH4 -291.265998816
SiO -363.850307683

68
Big_data/Large_core/vqz/data_LDA_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0226034950 -0.0004796482
BeH -0.0224900019 -0.0011223475
C -0.0256079522 -0.0038538522
C2H2 -0.0553072746 -0.0137639356
C2H4 -0.0554250525 -0.0143617096
C2H6 -0.0556973191 -0.0152403286
CH -0.0266095052 -0.0052982847
CH2_1A1 -0.0273506173 -0.0064476154
CH2_3B1 -0.0263060521 -0.0054322983
CH3 -0.0273519911 -0.0068686778
CH3Cl -0.2626543069 -0.0262658191
CH4 -0.0279868497 -0.0078736192
CN -0.0576936373 -0.0157170722
CO -0.0630029244 -0.0212213553
CO2 -0.0991628514 -0.0372876322
CS -0.2571902172 -0.0190279402
Cl -0.2341230707 -0.0173300362
Cl2 -0.4698487637 -0.0371925352
ClF -0.2754060390 -0.0388641555
ClO -0.2698072993 -0.0328873819
F -0.0395812282 -0.0191105456
F2 -0.0808598710 -0.0401906263
H -0.0000000000 -0.0000000000
H2CO -0.0635697811 -0.0224471922
H2O -0.0364858227 -0.0160675916
H2O2 -0.0721186696 -0.0310657487
H2S -0.2293728691 -0.0131299463
H3COH -0.0641087935 -0.0234083920
H3CSH -0.2572885998 -0.0208586533
HCN -0.0585180297 -0.0169727834
HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797
HF -0.0412558934 -0.0210037388
HOCl -0.2708148344 -0.0340889779
Li -0.0231626228 0.0000000000
Li2 -0.0446972824 -0.0002664255
LiF -0.0649189145 -0.0222366052
LiH -0.0231480990 -0.0007838816
Mg -0.2264253254 -0.1856126473
N -0.0273911306 -0.0064716850
N2 -0.0614470691 -0.0199485317
N2H4 -0.0627860072 -0.0222160809
NH -0.0291669212 -0.0083403624
NH2 -0.0305366938 -0.0100231554
NH3 -0.0315479437 -0.0113845095
NO -0.0657633345 -0.0242928741
Na -0.2326725854 -0.0000000000
Na2 -0.4598447837 -0.0002129626
NaCl -0.4675955584 -0.0201075273
O -0.0334892673 -0.0125171033
O2 -0.0698591368 -0.0283863947
OH -0.0352276617 -0.0145259529
P -0.2234275884 -0.0051410935
P2 -0.4518257024 -0.0170555308
PH2 -0.2246236901 -0.0077971807
PH3 -0.2248048501 -0.0086965341
S -0.2284186759 -0.0108513269
S2 -0.4590981218 -0.0254211398
SO -0.2645103409 -0.0271060187
SO2 -0.3014393007 -0.0445448605
Si -0.2242036412 -0.0030920144
Si2 -0.4497544981 -0.0088170087
Si2H6 -0.4463545366 -0.0121795688
SiH2_1A1 -0.2184517625 -0.0041135456
SiH2_3B1 -0.2175495369 -0.0034810085
SiH3 -0.2228388010 -0.0051119460
SiH4 -0.2225532924 -0.0060466993
SiO -0.2612306201 -0.0208146830

68
Big_data/Large_core/vqz/data_PBE_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0235576391 -0.0003798255
BeH -0.0233187352 -0.0008763376
C -0.0282419648 -0.0030630717
C2H2 -0.0606200468 -0.0119755448
C2H4 -0.0608819722 -0.0125176545
C2H6 -0.0610255755 -0.0132726149
CH -0.0292478126 -0.0044614099
CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974
CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444
CO2 -0.1124125764 -0.0340507125
CS -0.3251387959 -0.0164359194
Cl -0.3049264563 -0.0151517552
Cl2 -0.6115265305 -0.0328159656
ClF -0.3534094480 -0.0356824329
ClO -0.3459213824 -0.0294651929
F -0.0466591205 -0.0180274063
F2 -0.0951614651 -0.0382108562
H 0.0000000000 0.0000000000
H2CO -0.0715539636 -0.0203281428
H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318
H3CSH -0.3251738923 -0.0179824470
HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971
HF -0.0483010693 -0.0199054622
HOCl -0.3468566375 -0.0306055931
Li -0.0229061346 0.0000000000
Li2 -0.0443718286 -0.0001939370
LiF -0.0715679455 -0.0208159275
LiH -0.0229240227 -0.0006299143
Mg -0.2693724773 -0.2385173258
N -0.0311725114 -0.0051870823
N2 -0.0693628260 -0.0178728247
N2H4 -0.0703632498 -0.0197206599
NH -0.0329463658 -0.0071182518
NH2 -0.0343203618 -0.0087792264
NH3 -0.0353325375 -0.0100889634
NO -0.0749021499 -0.0220074231
Na -0.2673141225 0.0000000000
Na2 -0.5305653690 -0.0001480993
NaCl -0.5733153392 -0.0175454915
O -0.0385850054 -0.0111393989
O2 -0.0801288314 -0.0258081091
OH -0.0403410267 -0.0131757347
P -0.2832432046 -0.0038792450
P2 -0.5715948895 -0.0142105257
PH2 -0.2847421392 -0.0064345085
PH3 -0.2850974801 -0.0072918966
S -0.2933872745 -0.0089693058
S2 -0.5892125042 -0.0216204348
SO -0.3347796338 -0.0239853905
SO2 -0.3771947300 -0.0403339942
Si -0.2782040705 -0.0023024058
Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 -0.2746496044 -0.0033834099
SiH2_3B1 -0.2738695084 -0.0027802493
SiH3 -0.2779812881 -0.0041906696
SiH4 -0.2780650968 -0.0050538603
SiO -0.3208553523 -0.0185333513

68
Big_data/Large_core/vtz/data_CC+LDA_ful_vtz
View File

@ -1,68 +0,0 @@
Be -14.6512259738
BeH -15.2290663359
C -37.8207903811
C2H2 -77.2721155761
C2H4 -78.5248256147
C2H6 -79.7622117035
CH -38.451780632
CH2_1A1 -39.104198016
CH2_3B1 -39.1185646876
CH3 -39.8040405376
CH3Cl -499.88292614
CH4 -40.4828206856
CN -92.6584096714
CO -113.256690548
CO2 -188.48721834
CS -435.996921225
Cl -459.943357339
Cl2 -919.972652236
ClF -559.721291006
ClO -535.065717608
F -99.6873934684
F2 -199.432162449
H -0.499809811302
H2CO -114.435972479
H2O -76.3940812551
H2O2 -151.479460079
H2S -399.197911401
H3COH -115.655313879
H3CSH -438.475197052
HCN -93.3670800323
HCO -113.785239158
HCl -460.610476174
HF -100.408626632
HOCl -535.728104344
Li -7.45791961684
Li2 -14.9537246126
LiF -107.360666674
LiH -8.0490385262
Mg -199.885004819
N -54.5594959435
N2 -109.472676999
N2H4 -111.802491405
NH -55.1885846077
NH2 -55.8442392523
NH3 -56.5259034202
NO -129.824467421
Na -162.092924698
Na2 -324.209576286
NaCl -622.188636904
O -75.0299587082
O2 -150.244445013
OH -75.6969456514
P -341.066439297
P2 -682.306884696
PH2 -342.305209251
PH3 -342.94190673
S -397.912946
S2 -795.978757629
SO -473.129635107
SO2 -548.35196531
Si -289.167756703
Si2 -578.450188318
Si2H6 -582.168592009
SiH2_1A1 -290.403498381
SiH2_3B1 -290.370141003
SiH3 -291.022732851
SiH4 -291.674285408
SiO -364.492368332

68
Big_data/Large_core/vtz/data_CC+LDA_val_vtz
View File

@ -1,68 +0,0 @@
Be -14.6512259738
BeH -15.2290663359
C -37.7888892892
C2H2 -77.215991845
C2H4 -78.4692337595
C2H6 -79.7074825752
CH -38.421616945
CH2_1A1 -39.0751920602
CH2_3B1 -39.0898235194
CH3 -39.7761509683
CH3Cl -499.615194937
CH4 -40.4555721629
CN -92.5984291569
CO -113.19605254
CO2 -188.397776804
CS -435.72808035
Cl -459.702093487
Cl2 -919.491717035
ClF -559.449339944
ClO -534.793705129
F -99.6553479281
F2 -199.368893925
H -0.499809811302
H2CO -114.377456206
H2O -76.3635997532
H2O2 -151.417907913
H2S -398.960173849
H3COH -115.597455233
H3CSH -438.209981023
HCN -93.3089477974
HCO -113.725596775
HCl -460.370155089
HF -100.377402339
HOCl -535.456870137
Li -7.45791961684
Li2 -14.9537246126
LiF -107.329354686
LiH -8.0490385262
Mg -199.843572495
N -54.527140724
N2 -109.41257539
N2H4 -111.743919669
NH -55.1576150027
NH2 -55.8142825266
NH3 -56.4968990951
NO -129.763141803
Na -162.051579627
Na2 -324.126929026
NaCl -621.906999448
O -74.9976750277
O2 -150.182069721
OH -75.6656816882
P -340.83098913
P2 -681.839013734
PH2 -342.072103069
PH3 -342.710088288
S -397.672990012
S2 -795.501286669
SO -472.85967907
SO2 -548.052914466
Si -288.939308181
Si2 -577.995290413
Si2H6 -581.720537864
SiH2_1A1 -290.179395481
SiH2_3B1 -290.146351124
SiH3 -290.797483785
SiH4 -291.450471459
SiO -364.233727059

68
Big_data/Large_core/vtz/data_CC+PBE_ful_vtz
View File

@ -1,68 +0,0 @@
Be -14.6509576709
BeH -15.2288807744
C -37.8218407258
C2H2 -77.275798016
C2H4 -78.5281206547
C2H6 -79.7650862191
CH -38.453250751
CH2_1A1 -39.1057598412
CH2_3B1 -39.1198997069
CH3 -39.8053175202
CH3Cl -499.952085882
CH4 -40.4840072542
CN -92.664004685
CO -113.265044948
CO2 -188.501814572
CS -436.061032191
Cl -460.010562556
Cl2 -920.107950823
ClF -559.797782226
ClO -535.138829715
F -99.6956074208
F2 -199.449692548
H -0.499809811302
H2CO -114.443772485
H2O -76.3996349233
H2O2 -151.490701544
H2S -399.259519992
H3COH -115.662539382
H3CSH -438.538417216
HCN -93.3728548349
HCO -113.79314435
HCl -460.677969452
HF -100.417393963
HOCl -535.801363051
Li -7.45653736744
Li2 -14.9508395872
LiF -107.367561603
LiH -8.0474352817
Mg -199.925546643
N -54.5614579259
N2 -109.480389512
N2H4 -111.80913686
NH -55.1911727085
NH2 -55.847184757
NH3 -56.5290167626
NO -129.833839957
Na -162.127146306
Na2 -324.278381368
NaCl -622.289829603
O -75.0344672523
O2 -150.255248645
OH -75.7021061235
P -341.122476902
P2 -682.420236206
PH2 -342.361556028
PH3 -342.998357335
S -397.974048557
S2 -796.102138297
SO -473.196832226
SO2 -548.426113136
Si -289.218540101
Si2 -578.552023372
Si2H6 -582.27054397
SiH2_1A1 -290.455099302
SiH2_3B1 -290.421735329
SiH3 -291.073722678
SiH4 -291.725266201
SiO -364.54910085

68
Big_data/Large_core/vtz/data_CC+PBE_val_vtz
View File

@ -1,68 +0,0 @@
Be -14.6509576709
BeH -15.2288807744
C -37.7871657685
C2H2 -77.2133682863
C2H4 -78.4662376589
C2H6 -79.7040295728
CH -38.4200317979
CH2_1A1 -39.0735934937
CH2_3B1 -39.0880341341
CH3 -39.7743452205
CH3Cl -499.611004262
CH4 -40.4536787137
CN -92.5961609393
CO -113.194886501
CO2 -188.396228698
CS -435.72464767
Cl -459.699260856
Cl2 -919.486768636
ClF -559.447874379
ClO -534.790570707
F -99.655846035
F2 -199.370844214
H -0.499809811302
H2CO -114.375705682
H2O -76.3627943382
H2O2 -151.416594423
H2S -398.957287958
H3COH -115.595169358
H3CSH -438.205554444
HCN -93.3066885007
HCO -113.723964507
HCl -460.36748364
HF -100.378244319
HOCl -535.453744815
Li -7.45653736744
Li2 -14.9508395872
LiF -107.32837783
LiH -8.0474352817
Mg -199.89549454
N -54.5247953983
N2 -109.410798056
N2H4 -111.740843972
NH -55.1556004325
NH2 -55.8124716415
NH3 -56.4951553971
NO -129.761569182
Na -162.097425058
Na2 -324.218602619
NaCl -621.949679238
O -74.9962083081
O2 -150.180471415
OH -75.6646482093
P -340.828435149
P2 -681.834831794
PH2 -342.069521909
PH3 -342.707442804
S -397.669917591
S2 -795.496119447
SO -472.856431427
SO2 -548.050155508
Si -288.937597939
Si2 -577.991999252
Si2H6 -581.71636488
SiH2_1A1 -290.177781503
SiH2_3B1 -290.144712424
SiH3 -290.795429838
SiH4 -291.44825893
SiO -364.231443471

68
Big_data/Large_core/vtz/data_CC_vtz
View File

@ -1,68 +0,0 @@
Be -14.618427014
BeH -15.195686182
C -37.780672288
C2H2 -77.187424777
C2H4 -78.438651809
C2H6 -79.674403076
CH -38.410308029
CH2_1A1 -39.061274557
CH2_3B1 -39.077790529
CH3 -39.760940464
CH3Cl -499.56590421
CH4 -40.43807905
CN -92.56738168
CO -113.15552855
CO2 -188.32717173
CS -435.69269106
Cl -459.67175706
Cl2 -919.42662216
ClF -559.37982069
ClO -534.73433032
F -99.620306531
F2 -199.29566025
H -0.499809811302
H2CO -114.33367415
H2O -76.33220144
H2O2 -151.35850867
H2S -398.93538128
H3COH -115.5507083
H3CSH -438.16891028
HCN -93.275068419
HCO -113.6840405
HCl -460.33719189
HF -100.33835076
HOCl -535.39466875
Li -7.43267885824
Li2 -14.903171909
LiF -107.26353496
LiH -8.0223156578
Mg -199.64707698
N -54.514566274
N2 -109.37387164
N2H4 -111.69862476
NH -55.140575957
NH2 -55.793569123
NH3 -56.473175905
NO -129.71694091
Na -161.857995939
Na2 -323.74184885
NaCl -621.67841032
O -74.973856232
O2 -150.12866633
OH -75.637659905
P -340.82095217
P2 -681.807061
PH2 -342.05649591
PH3 -342.69244896
S -397.65326254
S2 -795.45520243
SO -472.80969666
SO2 -547.97085254
Si -288.93303775
Si2 -577.97799428
Si2H6 -581.69482092
SiH2_1A1 -290.17069717
SiH2_3B1 -290.13876207
SiH3 -290.78647253
SiH4 -291.43734995
SiO -364.19480876

20
Big_data/Large_core/vtz/data_LDA_vtz
View File

@ -1,5 +1,5 @@
Be -0.0327989598 -0.0327989598 Be -0.0327989598 -0.0011630069
BeH -0.0333801539 -0.0333801539 BeH -0.0333801539 -0.0027288033
C -0.0401180931 -0.0082170012 C -0.0401180931 -0.0082170012
C2H2 -0.0846907991 -0.0285670680 C2H2 -0.0846907991 -0.0285670680
C2H4 -0.0861738057 -0.0305819505 C2H4 -0.0861738057 -0.0305819505
@ -32,10 +32,10 @@ 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 Li -0.0252407586 0.0000000000
Li2 -0.0505527036 -0.0505527036 Li2 -0.0505527036 -0.0006727943
LiF -0.0971317138 -0.0658197256 LiF -0.0971317138 -0.0408525388
LiH -0.0267228684 -0.0267228684 LiH -0.0267228684 -0.0018707567
Mg -0.2379278391 -0.1964955151 Mg -0.2379278391 -0.1964955151
N -0.0449296695 -0.0125744500 N -0.0449296695 -0.0125744500
N2 -0.0988053590 -0.0387037497 N2 -0.0988053590 -0.0387037497
@ -44,9 +44,9 @@ 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 Na -0.2349287586 0.0000000000
Na2 -0.4677274364 -0.3850801760 Na2 -0.4677274364 -0.0004646480
NaCl -0.5102265837 -0.2285891276 NaCl -0.5102265837 -0.0355649240
O -0.0561024762 -0.0238187957 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
@ -61,7 +61,7 @@ SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310 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 -0.2328012114 -0.0086983106
SiH2_3B1 -0.2313789330 -0.0075890537 SiH2_3B1 -0.2313789330 -0.0075890537
SiH3 -0.2362603214 -0.0110112545 SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091 SiH4 -0.2369354578 -0.0131215091

20
Big_data/Large_core/vtz/data_PBE_vtz
View File

@ -1,5 +1,5 @@
Be -0.0325306569 -0.0325306569 Be -0.0325306569 -0.0008444681
BeH -0.0331945924 -0.0331945924 BeH -0.0331945924 -0.0020745456
C -0.0411684378 -0.0064934805 C -0.0411684378 -0.0064934805
C2H2 -0.0883732390 -0.0259435093 C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499 C2H4 -0.0894688457 -0.0275858499
@ -32,10 +32,10 @@ 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 Li -0.0238585092 0.0000000000
Li2 -0.0476676782 -0.0476676782 Li2 -0.0476676782 -0.0004385546
LiF -0.1040266425 -0.0648428704 LiF -0.1040266425 -0.0410358464
LiH -0.0251196239 -0.0251196239 LiH -0.0251196239 -0.0014091332
Mg -0.2784696629 -0.2484175599 Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243 N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156 N2 -0.1065178723 -0.0369264156
@ -44,9 +44,9 @@ 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 Na -0.2691503667 0.0000000000
Na2 -0.5365325185 -0.4767537691 Na2 -0.5365325185 -0.0002862270
NaCl -0.6114192833 -0.2712689181 NaCl -0.6114192833 -0.0322092207
O -0.0606110203 -0.0223520761 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
@ -61,7 +61,7 @@ SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889 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 -0.2844021324 -0.0070843332
SiH2_3B1 -0.2829732592 -0.0059503541 SiH2_3B1 -0.2829732592 -0.0059503541
SiH3 -0.2872501484 -0.0089573078 SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799 SiH4 -0.2879162508 -0.0109089799

49
Big_data/Large_core/vtz/produce_data_DFT.py
View File

@ -1,49 +0,0 @@
#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
LDA_ful.append(float(a[1]))
LDA_val.append(float(a[2]))
with open(filePBE, "r") as fp:
for line in fp:
a=line.split()
PBE_ful.append(float(a[1]))
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

12
Big_data/Large_core/vtz/script.sh
View File

@ -1,12 +0,0 @@
atom=$1
mol=${atom}2
file=$2
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
Eatom=-${Eatom}
Emol=-${Emol}
echo $Eatom $Emol
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
echo $de