updated Big data Large core
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Big_data/Large_core/data_G2.tar
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Big_data/Large_core/data_G2.tar
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68
Big_data/Large_core/data_LDA_vdz
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68
Big_data/Large_core/data_LDA_vdz
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@ -0,0 +1,68 @@
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Be -0.0411296109 -0.0028219360
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BeH -0.0451397717 -0.0070182603
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C -0.0596400948 -0.0184012347
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C2H2 -0.1448958878 -0.0652811319
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C2H4 -0.1517565588 -0.0723008276
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C2H6 -0.1594202252 -0.0803728505
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CH -0.0670359091 -0.0266048769
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CH2_1A1 -0.0733685936 -0.0334430481
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CH2_3B1 -0.0696814826 -0.0294754138
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CH3 -0.0772184257 -0.0375315173
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CH3Cl -0.4085558624 -0.1024556819
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CH3SH -0.3917610816 -0.0895730926
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CH4 -0.0829283779 -0.0435796469
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CN -0.1479971196 -0.0667298520
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CO -0.1654273215 -0.0836124285
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CO2 -0.2672344533 -0.1447455736
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CS -0.3748371970 -0.0711440795
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Cl -0.3251401441 -0.0579341920
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Cl2 -0.6568967089 -0.1232460738
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ClF -0.4440729953 -0.1356254968
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ClO -0.4248576002 -0.1164400971
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F -0.1125623907 -0.0705424447
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F2 -0.2302397062 -0.1465787028
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H -0.0000000000 -0.0000000000
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||||
H2CO -0.1748352859 -0.0937907711
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H2O -0.1083279486 -0.0669620722
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H2O2 -0.2069200812 -0.1240032674
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H2S -0.3141739560 -0.0517443352
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H3COH -0.1839785398 -0.1031916885
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HCN -0.1545741837 -0.0738160602
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HCO -0.1691790677 -0.0877240197
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HCl -0.3310497494 -0.0647475685
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HF -0.1214813406 -0.0796937228
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HOCl -0.4317480291 -0.1236926972
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Li -0.0364597207 0.0000000000
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Li2 -0.0747511479 -0.0018626072
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LiF -0.1606895994 -0.0824649104
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LiH -0.0419134352 -0.0054768650
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Mg -0.2531853369 -0.2113848654
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N -0.0701772297 -0.0279005476
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N2 -0.1639443118 -0.0819411870
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N2H4 -0.1830229364 -0.1017406503
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NH -0.0798719280 -0.0383921290
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NH2 -0.0881429325 -0.0472628265
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NH3 -0.0951626623 -0.0546595486
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NO -0.1782377596 -0.0956371596
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Na -0.2474187261 0.0000000000
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Na2 -0.4957958603 -0.0014582767
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NaCl -0.5829860248 -0.0693074207
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O -0.0913871826 -0.0491459648
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O2 -0.1924358435 -0.1091003668
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OH -0.1006107646 -0.0589455105
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P -0.2820743418 -0.0205650148
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P2 -0.5838692875 -0.0635870062
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PH2 -0.2943513251 -0.0348143475
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PH3 -0.2988534453 -0.0401890780
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S -0.3030748271 -0.0387466998
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S2 -0.6159429379 -0.0887580120
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SO -0.4044790978 -0.0997483477
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SO2 -0.5086885425 -0.1644435016
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Si -0.2715108952 -0.0131871202
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Si2 -0.5507656768 -0.0356397461
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Si2H6 -0.5724035623 -0.0610019011
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SiH2_1A1 -0.2770785343 -0.0214967547
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SiH2_3B1 -0.2747277534 -0.0190260608
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SiH3 -0.2833765038 -0.0270707189
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SiH4 -0.2881451031 -0.0326034795
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SiO -0.3779090216 -0.0791891674
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68
Big_data/Large_core/data_LDA_vqz
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68
Big_data/Large_core/data_LDA_vqz
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@ -0,0 +1,68 @@
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Be -0.0226034950 -0.0004796482
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BeH -0.0224900019 -0.0011223475
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C -0.0256079522 -0.0038538522
|
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C2H2 -0.0553072746 -0.0137639356
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C2H4 -0.0554250525 -0.0143617096
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C2H6 -0.0556973191 -0.0152403286
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CH -0.0266095052 -0.0052982847
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CH2_1A1 -0.0273506173 -0.0064476154
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CH2_3B1 -0.0263060521 -0.0054322983
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CH3 -0.0273519911 -0.0068686778
|
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CH3Cl -0.2626543069 -0.0262658191
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CH3SH -0.2572885998 -0.0208586533
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CH4 -0.0279868497 -0.0078736192
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CN -0.0576936373 -0.0157170722
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CO -0.0630029244 -0.0212213553
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CO2 -0.0991628514 -0.0372876322
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CS -0.2571902172 -0.0190279402
|
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Cl -0.2341230707 -0.0173300362
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Cl2 -0.4698487637 -0.0371925352
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ClF -0.2754060390 -0.0388641555
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ClO -0.2698072993 -0.0328873819
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F -0.0395812282 -0.0191105456
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F2 -0.0808598710 -0.0401906263
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H -0.0000000000 -0.0000000000
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H2CO -0.0635697811 -0.0224471922
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H2O -0.0364858227 -0.0160675916
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H2O2 -0.0721186696 -0.0310657487
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H2S -0.2293728691 -0.0131299463
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H3COH -0.0641087935 -0.0234083920
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HCN -0.0585180297 -0.0169727834
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HCO -0.0629753162 -0.0214884420
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HCl -0.2345852938 -0.0184651797
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HF -0.0412558934 -0.0210037388
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HOCl -0.2708148344 -0.0340889779
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Li -0.0231626228 0.0000000000
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Li2 -0.0446972824 -0.0002664255
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LiF -0.0649189145 -0.0222366052
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LiH -0.0231480990 -0.0007838816
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Mg -0.2264253254 -0.1856126473
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N -0.0273911306 -0.0064716850
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N2 -0.0614470691 -0.0199485317
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N2H4 -0.0627860072 -0.0222160809
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NH -0.0291669212 -0.0083403624
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NH2 -0.0305366938 -0.0100231554
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NH3 -0.0315479437 -0.0113845095
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NO -0.0657633345 -0.0242928741
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Na -0.2326725854 -0.0000000000
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Na2 -0.4598447837 -0.0002129626
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NaCl -0.4675955584 -0.0201075273
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O -0.0334892673 -0.0125171033
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O2 -0.0698591368 -0.0283863947
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OH -0.0352276617 -0.0145259529
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P -0.2234275884 -0.0051410935
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P2 -0.4518257024 -0.0170555308
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PH2 -0.2246236901 -0.0077971807
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PH3 -0.2248048501 -0.0086965341
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S -0.2284186759 -0.0108513269
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S2 -0.4590981218 -0.0254211398
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SO -0.2645103409 -0.0271060187
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SO2 -0.3014393007 -0.0445448605
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Si -0.2242036412 -0.0030920144
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Si2 -0.4497544981 -0.0088170087
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Si2H6 -0.4463545366 -0.0121795688
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SiH2_1A1 -0.2184517625 -0.0041135456
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SiH2_3B1 -0.2175495369 -0.0034810085
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SiH3 -0.2228388010 -0.0051119460
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SiH4 -0.2225532924 -0.0060466993
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SiO -0.2612306201 -0.0208146830
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68
Big_data/Large_core/data_LDA_vtz
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Big_data/Large_core/data_LDA_vtz
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@ -0,0 +1,68 @@
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Be -0.0327989598 -0.0011630069
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BeH -0.0333801539 -0.0027288033
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C -0.0401180931 -0.0082170012
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C2H2 -0.0846907991 -0.0285670680
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C2H4 -0.0861738057 -0.0305819505
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C2H6 -0.0878086275 -0.0330794992
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CH -0.0414726030 -0.0113089160
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CH2_1A1 -0.0429234590 -0.0139175032
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CH2_3B1 -0.0407741586 -0.0120329904
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CH3 -0.0431000736 -0.0152105043
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CH3Cl -0.3170219303 -0.0492907271
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CH3SH -0.3062867717 -0.0410707426
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CH4 -0.0447416356 -0.0174931129
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CN -0.0910279914 -0.0310474769
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CO -0.1011619981 -0.0405239904
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CO2 -0.1600466096 -0.0706050744
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CS -0.3042301655 -0.0353892900
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Cl -0.2716002787 -0.0303364272
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Cl2 -0.5460300760 -0.0650948749
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ClF -0.3414703156 -0.0695192538
|
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ClO -0.3313872875 -0.0593748094
|
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F -0.0670869374 -0.0350413971
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F2 -0.1365021988 -0.0732336749
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H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1022983288 -0.0437820557
|
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H2O -0.0618798151 -0.0313983132
|
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H2O2 -0.1209514091 -0.0593992429
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H2S -0.2625301206 -0.0247925688
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H3COH -0.1046055790 -0.0467469333
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HCN -0.0920116133 -0.0338793784
|
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HCO -0.1011986577 -0.0415562746
|
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HCl -0.2732842838 -0.0329631992
|
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HF -0.0702758722 -0.0390515788
|
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HOCl -0.3334355943 -0.0622013870
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Li -0.0252407586 0.0000000000
|
||||
Li2 -0.0505527036 -0.0006727943
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LiF -0.0971317138 -0.0408525388
|
||||
LiH -0.0267228684 -0.0018707567
|
||||
Mg -0.2379278391 -0.1964955151
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N -0.0449296695 -0.0125744500
|
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N2 -0.0988053590 -0.0387037497
|
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N2H4 -0.1038666453 -0.0452949086
|
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NH -0.0480086507 -0.0170390457
|
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NH2 -0.0506701293 -0.0207134036
|
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NH3 -0.0527275152 -0.0237231901
|
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NO -0.1075265106 -0.0462008929
|
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Na -0.2349287586 0.0000000000
|
||||
Na2 -0.4677274364 -0.0004646480
|
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NaCl -0.5102265837 -0.0355649240
|
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O -0.0561024762 -0.0238187957
|
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O2 -0.1157786835 -0.0534033907
|
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OH -0.0592857464 -0.0280217832
|
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P -0.2454871270 -0.0100369599
|
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P2 -0.4998236961 -0.0319527336
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PH2 -0.2487133414 -0.0156071588
|
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PH3 -0.2494577700 -0.0176393280
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S -0.2596834599 -0.0197274715
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S2 -0.5235551985 -0.0460842388
|
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SO -0.3199384469 -0.0499824101
|
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SO2 -0.3811127705 -0.0820619255
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Si -0.2347189528 -0.0062704310
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Si2 -0.4721940381 -0.0172961327
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Si2H6 -0.4737710886 -0.0257169440
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SiH2_1A1 -0.2328012114 -0.0086983106
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SiH2_3B1 -0.2313789330 -0.0075890537
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SiH3 -0.2362603214 -0.0110112545
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SiH4 -0.2369354578 -0.0131215091
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SiO -0.2975595719 -0.0389182995
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68
Big_data/Large_core/data_PBE_vdz
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68
Big_data/Large_core/data_PBE_vdz
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@ -0,0 +1,68 @@
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Be -0.0373495444 -0.0018645687
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BeH -0.0410353249 -0.0055543337
|
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C -0.0555290731 -0.0154408226
|
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C2H2 -0.1449749881 -0.0671603762
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||||
C2H4 -0.1513278397 -0.0737412090
|
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C2H6 -0.1584151508 -0.0811723311
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CH -0.0645167432 -0.0252034053
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CH2_1A1 -0.0719888543 -0.0331095335
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CH2_3B1 -0.0671338360 -0.0278347317
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CH3 -0.0758564859 -0.0370715429
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CH3Cl -0.4733004748 -0.1026996287
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CH3SH -0.4492819889 -0.0880480425
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CH4 -0.0822254875 -0.0437158999
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CN -0.1500879138 -0.0703613330
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CO -0.1726132269 -0.0919640581
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CO2 -0.2831236534 -0.1616481462
|
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CS -0.4329368116 -0.0703841291
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Cl -0.3885209083 -0.0560078694
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Cl2 -0.7871856722 -0.1227184008
|
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ClF -0.5211913520 -0.1475015946
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ClO -0.4957172706 -0.1218540945
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F -0.1223201573 -0.0803409119
|
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F2 -0.2533785738 -0.1698863231
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H 0.0000000000 0.0000000000
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H2CO -0.1821036470 -0.1020535445
|
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H2O -0.1151843702 -0.0739483867
|
||||
H2O2 -0.2202808130 -0.1375984600
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||||
H2S -0.3717446584 -0.0492649617
|
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H3COH -0.1907827429 -0.1110545651
|
||||
HCN -0.1580317403 -0.0784949888
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||||
HCO -0.1757336411 -0.0954157746
|
||||
HCl -0.3958443424 -0.0640517843
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HF -0.1336185503 -0.0921053995
|
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HOCl -0.5036558536 -0.1302953182
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Li -0.0330698781 0.0000000000
|
||||
Li2 -0.0673607104 -0.0010758669
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LiF -0.1679773531 -0.0930374873
|
||||
LiH -0.0373274808 -0.0041116846
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Mg -0.2896236416 -0.2609346054
|
||||
N -0.0668413610 -0.0241885640
|
||||
N2 -0.1710255251 -0.0897902826
|
||||
N2H4 -0.1885832595 -0.1081508455
|
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NH -0.0791062491 -0.0377205891
|
||||
NH2 -0.0893357924 -0.0487478190
|
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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
|
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68
Big_data/Large_core/data_PBE_vqz
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68
Big_data/Large_core/data_PBE_vqz
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Be -0.0235576391 -0.0003798255
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BeH -0.0233187352 -0.0008763376
|
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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
|
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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
68
Big_data/Large_core/data_PBE_vtz
Normal 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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -32,7 +32,7 @@ HCO -0.11357595116D+03
|
||||
HCl -0.46025461199D+03
|
||||
HF -0.10022815608D+03
|
||||
HOCl -0.53522898901D+03
|
||||
Li -7.43241987968
|
||||
Li -7.43241987968
|
||||
Li2 -0.14900633378D+02
|
||||
LiF -0.10715492553D+03
|
||||
LiH -0.80144188869D+01
|
||||
|
||||
@ -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
|
||||
@ -1,5 +1,5 @@
|
||||
Be -0.0411296109 -0.0411296109
|
||||
BeH -0.0451397717 -0.0451397717
|
||||
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
|
||||
@ -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 -0.0364597207 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
|
||||
@ -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 -0.2474187261 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
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
Be -0.0373495444 -0.0373495444
|
||||
BeH -0.0410353249 -0.0410353249
|
||||
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
|
||||
@ -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 -0.0330698781 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
|
||||
@ -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 -0.2785333650 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
|
||||
|
||||
@ -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
|
||||
@ -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
68
Big_data/Large_core/vqz/data_CC_vqz_g09
Normal 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
68
Big_data/Large_core/vqz/data_HF_vqz_g09
Normal 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
68
Big_data/Large_core/vqz/data_LDA_vqz
Normal 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
68
Big_data/Large_core/vqz/data_PBE_vqz
Normal 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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -1,5 +1,5 @@
|
||||
Be -0.0327989598 -0.0327989598
|
||||
BeH -0.0333801539 -0.0333801539
|
||||
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
|
||||
@ -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 -0.0252407586 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
|
||||
@ -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 -0.2349287586 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
|
||||
@ -61,7 +61,7 @@ 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_1A1 -0.2328012114 -0.0086983106
|
||||
SiH2_3B1 -0.2313789330 -0.0075890537
|
||||
SiH3 -0.2362603214 -0.0110112545
|
||||
SiH4 -0.2369354578 -0.0131215091
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
Be -0.0325306569 -0.0325306569
|
||||
BeH -0.0331945924 -0.0331945924
|
||||
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
|
||||
@ -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 -0.0238585092 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
|
||||
@ -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 -0.2691503667 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
|
||||
@ -61,7 +61,7 @@ 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_1A1 -0.2844021324 -0.0070843332
|
||||
SiH2_3B1 -0.2829732592 -0.0059503541
|
||||
SiH3 -0.2872501484 -0.0089573078
|
||||
SiH4 -0.2879162508 -0.0109089799
|
||||
|
||||
@ -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
|
||||
@ -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
|
||||
Loading…
Reference in New Issue
Block a user