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

added Large core CC+DFT stuffs

Browse Source
This commit is contained in:
eginer 2019-03-28 15:10:08 +01:00
parent 429b6f404d
commit a68c74e228
13 changed files with 809 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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

@ -0,0 +1,68 @@
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 Normal file
View File

@ -0,0 +1,68 @@
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 Normal file
View File

@ -0,0 +1,68 @@
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 Normal file
View File

@ -0,0 +1,68 @@
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 Normal file
View File

@ -0,0 +1,68 @@
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

68
Big_data/Large_core/vdz/data_CC_vdz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -0.14616842595D+02
BeH -0.15188237812D+02
C -0.37760324327D+02
C2H2 -0.77108707577D+02
C2H4 -0.78354582318D+02
C2H6 -0.79582627286D+02
CH -0.38379911849D+02
CH2_1A1 -0.39022428864D+02
CH2_3B1 -0.39041486776D+02
CH3 -0.39715947366D+02
CH3Cl -0.49944005433D+03
CH4 -0.40387265518D+02
CN -0.92490344174D+02
CO -0.11305456271D+03
CO2 -0.18814771875D+03
CS -0.43560464203D+03
Cl -0.45959885015D+03
Cl2 -0.91926390611D+03
ClF -0.55919399877D+03
ClO -0.53457410732D+03
F -0.99527540939D+02
F2 -0.19909605301D+03
H -0.499278403420
H2CO -0.11421852437D+03
H2O -0.76241194921D+02
H2O2 -0.15119371085D+03
H2S -0.39886509230D+03
H3COH -0.11542046104D+03
H3CSH -0.43805495117D+03
HCN -0.93188167617D+02
HCO -0.11357595116D+03
HCl -0.46025461199D+03
HF -0.10022815608D+03
HOCl -0.53522898901D+03
Li -7.43241987968
Li2 -0.14900633378D+02
LiF -0.10715492553D+03
LiH -0.80144188869D+01
Mg -0.19964117343D+03
N -0.54478432936D+02
N2 -0.10927547265D+03
N2H4 -0.11157050241D+03
NH -0.55091448548D+02
NH2 -0.55732869714D+02
NH3 -0.56402462813D+02
NO -0.12959804235D+03
Na -161.853026642
Na2 -0.32373043273D+03
NaCl -0.62158857752D+03
O -0.74909890120D+02
O2 -0.14998528959D+03
OH -0.75559315945D+02
P -0.34079132503D+03
P2 -0.68172398707D+03
PH2 -0.34200855280D+03
PH3 -0.34263762418D+03
S -0.39760049870D+03
S2 -0.79533090904D+03
SO -0.47266249747D+03
SO2 -0.54771670920D+03
Si -0.28891503251D+03
Si2 -0.57792718865D+03
Si2H6 -0.58161107115D+03
SiH2_1A1 -0.29013743250D+03
SiH2_3B1 -0.29010776142D+03
SiH3 -0.29074824476D+03
SiH4 -0.29139270607D+03
SiO -0.36408048254D+03

68
Big_data/Large_core/vdz/data_CC_vtz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -0.14618427014D+02
BeH -0.15195686182D+02
C -0.37780672288D+02
C2H2 -0.77187424777D+02
C2H4 -0.78438651809D+02
C2H6 -0.79674403076D+02
CH -0.38410308029D+02
CH2_1A1 -0.39061274557D+02
CH2_3B1 -0.39077790529D+02
CH3 -0.39760940464D+02
CH3Cl -0.49956590421D+03
CH4 -0.40438079050D+02
CN -0.92567381680D+02
CO -0.11315552855D+03
CO2 -0.18832717173D+03
CS -0.43569269106D+03
Cl -0.45967175706D+03
Cl2 -0.91942662216D+03
ClF -0.55937982069D+03
ClO -0.53473433032D+03
F -0.99620306531D+02
F2 -0.19929566025D+03
H -0.499809811302
H2CO -0.11433367415D+03
H2O -0.76332201440D+02
H2O2 -0.15135850867D+03
H2S -0.39893538128D+03
H3COH -0.11555070830D+03
H3CSH -0.43816891028D+03
HCN -0.93275068419D+02
HCO -0.11368404050D+03
HCl -0.46033719189D+03
HF -0.10033835076D+03
HOCl -0.53539466875D+03
Li -7.43267885824
Li2 -0.14903171909D+02
LiF -0.10726353496D+03
LiH -0.80223156578D+01
Mg -0.19964707698D+03
N -0.54514566274D+02
N2 -0.10937387164D+03
N2H4 -0.11169862476D+03
NH -0.55140575957D+02
NH2 -0.55793569123D+02
NH3 -0.56473175905D+02
NO -0.12971694091D+03
Na -161.857995939
Na2 -0.32374184885D+03
NaCl -0.62167841032D+03
O -0.74973856232D+02
O2 -0.15012866633D+03
OH -0.75637659905D+02
P -0.34082095217D+03
P2 -0.68180706100D+03
PH2 -0.34205649591D+03
PH3 -0.34269244896D+03
S -0.39765326254D+03
S2 -0.79545520243D+03
SO -0.47280969666D+03
SO2 -0.54797085254D+03
Si -0.28893303775D+03
Si2 -0.57797799428D+03
Si2H6 -0.58169482092D+03
SiH2_1A1 -0.29017069717D+03
SiH2_3B1 -0.29013876207D+03
SiH3 -0.29078647253D+03
SiH4 -0.29143734995D+03
SiO -0.36419480876D+03

68
Big_data/Large_core/vdz/data_HF_vdz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -14.5723376310
BeH -15.1494410529
C -37.6824178815
C2H2 -76.8259233629
C2H4 -78.0400754939
C2H6 -79.2349063082
CH -38.2686899031
CH2_1A1 -38.8807881466
CH2_3B1 -38.9214314737
CH3 -39.5596342594
CH3Cl -499.117796154
CH4 -40.1987088666
CN -92.1964327314
CO -112.749022634
CO2 -187.650554012
CS -435.329516174
Cl -459.467180438
Cl2 -918.960946061
ClF -558.844108818
ClO -534.251125842
F -99.3718619401
F2 -198.687594974
H -0.499278403420
H2CO -113.876455008
H2O -76.0265262687
H2O2 -150.784210559
H2S -398.694559396
H3COH -115.049117052
H3CSH -437.725534429
HCN -92.8833943535
HCO -113.253525917
HCl -460.089423421
HF -100.019312518
HOCl -534.872707056
Li -7.43241987968
Li2 -14.8698209829
LiF -106.945122949
LiH -7.98368349655
Mg -199.608296959
N -54.3884142370
N2 -108.953974619
N2H4 -111.186052245
NH -54.9594292312
NH2 -55.5626036604
NH3 -56.1955077685
NO -129.253576814
Na -161.853026642
Na2 -323.704056379
NaCl -621.433617551
O -74.7875130746
O2 -149.608298930
OH -75.3898114897
P -340.709013984
P2 -681.465696773
PH2 -341.867485182
PH3 -342.470343938
S -397.492839610
S2 -795.049335221
SO -472.332518694
SO2 -547.178616963
Si -288.846436796
Si2 -577.756319584
Si2H6 -581.339074077
SiH2_1A1 -290.018350426
SiH2_3B1 -290.009753270
SiH3 -290.623621842
SiH4 -291.242888037
SiO -363.789870034

68
Big_data/Large_core/vdz/data_HF_vtz_g09 Normal file
View File

@ -0,0 +1,68 @@
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

68
Big_data/Large_core/vdz/data_LDA_vdz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0411296109 -0.0411296109
BeH -0.0451397717 -0.0451397717
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
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
H3CSH -0.3917610816 -0.0895730926
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 -0.0364597207
Li2 -0.0747511479 -0.0747511479
LiF -0.1606895994 -0.1189882948
LiH -0.0419134352 -0.0419134352
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 -0.2051697323
Na2 -0.4957958603 -0.4112891849
NaCl -0.5829860248 -0.2742998032
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/vdz/data_PBE_vdz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0373495444 -0.0373495444
BeH -0.0410353249 -0.0410353249
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
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
H3CSH -0.4492819889 -0.0880480425
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 -0.0330698781
Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808
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 -0.2497469380
Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901
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

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

@ -0,0 +1,49 @@
#!/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 Executable file
View File

@ -0,0 +1,12 @@
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