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added G2 data for LDA HF and valence

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eginer 2019-03-02 14:51:20 +01:00
parent 528e0f0b8a
commit 7e7c511c14
7 changed files with 416 additions and 81 deletions
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67
Data/data_last/G2_CIPSI_VDZ_LDA.dat Normal file
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@ -0,0 +1,67 @@
Be -14.658766593
BeH -15.2343045579
C -37.8197802357
C2H2 -77.2558632862
C2H4 -78.5080295196
C2H6 -79.7427313058
CH -38.4469682716
CH2_1A1 -39.0960663801
CH2_3B1 -39.1113136614
CH3 -39.7933232887
CH3Cl -499.848561738
CH4 -40.4704776092
CN -92.6413902458
CO -113.220580314
CO2 -188.416518428
CS -435.980865249
Cl -459.924207743
Cl2 -919.921258302
ClF -559.63835946
ClO -534.999172545
F -99.6399130183
F2 -199.327836444
H -0.4992784
H2CO -114.394465292
H2O -76.3496289003
H2O2 -151.400150151
H2S -399.178351538
H3COH -115.603939958
H3CSH -438.446320042
HCN -93.3447538671
HCO -113.744401485
HCl -460.585938855
HF -100.34971208
HOCl -535.661261894
Li -7.4690951363
Li2 -14.9761041743
LiF -107.315649485
LiH -8.0564849727
N -54.5483093861
N2 -109.441137303
N2H4 -111.749645242
NH -55.1710744638
NH2 -55.8209226652
NH3 -56.4976888071
NO -129.778137319
Na -162.101506736
Na2 -324.229152288
NaCl -622.172646582
O -75.0009900162
O2 -150.18017386
OH -75.6598853258
P -341.073920951
P2 -682.310511476
PH2 -342.303528221
PH3 -342.937277483
S -397.903901408
S2 -795.948371624
SO -473.067849879
SO2 -548.22937956
Si -289.186928742
Si2 -578.479072925
Si2H6 -582.183648524
SiH2_1A1 -290.419227991
SiH2_3B1 -290.386510203
SiH3 -291.031907081
SiH4 -291.681378888
SiO -364.458879274

67
Data/data_last/G2_CIPSI_VDZ_LDA_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.658766593
BeH -15.2343045579
C -37.7796936466
C2H2 -77.1781436251
C2H4 -78.4303802666
C2H6 -79.6654075747
CH -38.4076537859
CH2_1A1 -39.0571773203
CH2_3B1 -39.071971043
CH3 -39.7545171576
CH3Cl -499.548500532
CH4 -40.4319776891
CN -92.5625068278
CO -113.141722591
CO2 -188.298627151
CS -435.682061276
Cl -459.662123209
Cl2 -919.397931613
ClF -559.337388396
ClO -534.697987692
F -99.6002884576
F2 -199.249030627
H -0.4992784
H2CO -114.316151949
H2O -76.3100569966
H2O2 -151.320966653
H2S -398.919689739
H3COH -115.525787588
H3CSH -438.148755144
HCN -93.2663879907
HCO -113.66578243
HCl -460.324826333
HF -100.310255024
HOCl -535.360199112
Li -7.4690951363
Li2 -14.9761041743
LiF -107.276254494
LiH -8.0564849727
N -54.5072439107
N2 -109.362027856
N2H4 -111.670942162
NH -55.1309884904
NH2 -55.7814057023
NH3 -56.4584649976
NO -129.698871116
Na -162.064060097
Na2 -324.154237806
NaCl -621.87385428
O -74.9606480623
O2 -150.1005774
OH -75.6200870748
P -340.814580414
P2 -681.794962832
PH2 -342.046457248
PH3 -342.681129931
S -397.643110165
S2 -795.428401027
SO -472.768541769
SO2 -547.89220633
Si -288.9299838
Si2 -577.966873532
Si2H6 -581.675731737
SiH2_1A1 -290.1639747
SiH2_3B1 -290.130890986
SiH3 -290.777228005
SiH4 -291.427565725
SiO -364.163580932

67
Data/data_last/G2_CIPSI_VTZ_LDA.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6566482432
BeH -15.2363956242
C -37.8209691195
C2H2 -77.2738317655
C2H4 -78.5264858272
C2H6 -79.7643434962
CH -38.4523586662
CH2_1A1 -39.1053988229
CH2_3B1 -39.1190289087
CH3 -39.8046546091
CH3Cl -499.882288463
CH4 -40.4835535808
CN -92.6611906884
CO -113.257863809
CO2 -188.489142796
CS -435.999228769
Cl -459.944121698
Cl2 -919.975561737
ClF -559.722691404
ClO -535.067659825
F -99.6873563717
F2 -199.433868614
H -0.49980981
H2CO -114.4371946
H2O -76.3944142522
H2O2 -151.479342607
H2S -399.199139336
H3COH -115.655758216
H3CSH -438.475514001
HCN -93.3688423926
HCO -113.784794377
HCl -460.611619679
HF -100.40880113
HOCl -535.729470221
Li -7.4712374899
Li2 -14.9814900748
LiF -107.375369303
LiH -8.0633183126
N -54.5594919806
N2 -109.474597126
N2H4 -111.798413951
NH -55.1888963781
NH2 -55.8447029971
NH3 -56.5264990405
NO -129.826155752
Na -162.10420305
Na2 -324.23596499
NaCl -622.200966324
O -75.0299455567
O2 -150.246474012
OH -75.6972200122
P -341.067433221
P2 -682.313788823
PH2 -342.30659377
PH3 -342.94325669
S -397.913817293
S2 -795.987900794
SO -473.131440259
SO2 -548.353933483
Si -289.168548304
Si2 -578.450132336
Si2H6 -582.17135007
SiH2_1A1 -290.408522017
SiH2_3B1 -290.374951508
SiH3 -291.023458239
SiH4 -291.675256531
SiO -364.493624732

67
Data/data_last/G2_CIPSI_VTZ_LDA_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6566482432
BeH -15.2363956242
C -37.7895155394
C2H2 -77.2184542682
C2H4 -78.4716054761
C2H6 -79.7103638251
CH -38.4227522267
CH2_1A1 -39.0769231809
CH2_3B1 -39.0906565537
CH3 -39.7771506971
CH3Cl -499.618877889
CH4 -40.4566802417
CN -92.6022834423
CO -113.198664481
CO2 -188.401973149
CS -435.733637662
Cl -459.706606404
Cl2 -919.502177008
ClF -559.455679589
ClO -534.800482426
F -99.6566147562
F2 -199.373122764
H -0.49980981
H2CO -114.379956288
H2O -76.3648827828
H2O2 -151.419703898
H2S -398.96423615
H3COH -115.599149085
H3CSH -438.213617608
HCN -93.311762825
HCO -113.72656703
HCl -460.375196094
HF -100.37884034
HOCl -535.463146217
Li -7.4712374899
Li2 -14.9814900748
LiF -107.345303019
LiH -8.0633183126
N -54.5279421554
N2 -109.415857472
N2H4 -111.741005996
NH -55.158654154
NH2 -55.8154463993
NH3 -56.4981550035
NO -129.76645508
Na -162.067384702
Na2 -324.162312308
NaCl -621.927716723
O -74.9986449429
O2 -150.185951032
OH -75.6669430577
P -340.833273156
P2 -681.849112467
PH2 -342.075143497
PH3 -342.713183037
S -397.676329379
S2 -795.515569606
SO -472.864933618
SO2 -548.0591924
Si -288.940787265
Si2 -577.996838158
Si2H6 -581.725684774
SiH2_1A1 -290.182962709
SiH2_3B1 -290.149325305
SiH3 -290.799237561
SiH4 -291.452508132
SiO -364.236812781

10
Data/data_last/data.py
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@ -8,7 +8,7 @@ hf_lda = []
val_lda = []
filepath = 'G2_cc-pVDZ.dat'
filepath = 'G2_cc-pVTZ.dat'
with open(filepath, "r") as fp:
cipsi = []
@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi
filepath = 'data_HF_LDA_VDZ'
filepath = 'data_HF_LDA_VTZ'
with open(filepath, "r") as fp2:
for line in fp2:
a=line.split()
@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
hf_lda.append(a[1])
val_lda.append(a[2])
file_LDA = open("G2_CIPSI_VDZ_LDA.dat","w+")
file_LDA = open("G2_CIPSI_VTZ_LDA.dat","w+")
count=0
for e in ev:
file_LDA.write(system[count] +' '+''+str(float(e)+float(hf_lda[count]))+'\n')
file_LDA.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1
file_LDA_val = open("G2_CIPSI_VDZ_LDA_valence.dat","w+")
file_LDA_val = open("G2_CIPSI_VTZ_LDA_valence.dat","w+")
count=0
for e in ev:
if (count==1):

134
Data/data_last/data_HF_LDA_VDZ
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@ -1,67 +1,67 @@
Be -0.0413580566 -0.0413580566
BeH -0.0450856916 -0.0457546512
C -0.0592806028 -0.0208411750
C2H2 -0.1449187771 -0.0671991159
C2H4 -0.1515320113 -0.0738827582
C2H6 -0.1592512600 -0.0819275289
CH -0.0667193379 -0.0281948854
CH2_1A1 -0.0731390147 -0.0342499549
CH2_3B1 -0.0693889924 -0.0316830092
CH3 -0.0769927864 -0.0391981098
CH3Cl -0.4076457954 -0.1075845890
CH4 -0.0829246368 -0.0444247165
CN -0.1482231943 -0.0694576615
CO -0.1652377537 -0.0863800304
CO2 -0.2667358944 -0.1488446171
CS -0.3748748271 -0.0760708540
Cl -0.3249930015 -0.0637893721
Cl2 -0.6571357917 -0.1338091026
ClF -0.4439126079 -0.1429415445
ClO -0.4249104822 -0.1246393930
F -0.1122102752 -0.0732567571
F2 -0.2296514864 -0.1508456690
H 0. 0.
H2CO -0.1742509697 -0.0959376265
H2O -0.1079801450 -0.0684082413
H2O2 -0.2063241867 -0.1271406879
H2S -0.3141610577 -0.0554992580
H3COH -0.1835012722 -0.1053489026
H3CSH -0.3914986878 -0.0939337897
HCN -0.1545935021 -0.0762276256
HCO -0.1687614617 -0.0908454120
HCl -0.3309236321 -0.0698111102
HF -0.1210508299 -0.0815937734
HOCl -0.4315670597 -0.1305042774
Li -0.0382812554 -0.0368164063
Li2 -0.0747226381 -0.0747226381
LiF -0.1596952023 -0.1203002115
LiH -0.0417651627 -0.0417651627
N -0.0699518347 -0.0315557751
N2 -0.1643645536 -0.0852551071
N2H4 -0.1824606556 -0.1037575760
NH -0.0794985203 -0.0411588694
NH2 -0.0878839215 -0.0492364527
NH3 -0.0950239449 -0.0558001353
NO -0.1782311673 -0.0999463365
Na -0.2480685625 -0.2107304769
Na2 -0.4953920494 -0.4204775669
NaCl -0.5824752009 -0.2836828984
O -0.0910218160 -0.0522199260
O2 -0.1924190050 -0.1147166891
OH -0.1002096843 -0.0611934979
P -0.2822735770 -0.0260210757
P2 -0.5842335925 -0.0686849484
PH2 -0.2942396735 -0.0380335881
PH3 -0.2988709483 -0.0427233963
S -0.3030236822 -0.0441111697
S2 -0.6165669035 -0.0989458050
SO -0.4047204647 -0.1076578823
SO2 -0.5087828756 -0.1716096460
Si -0.2714294650 -0.0161717760
Si2 -0.5502592980 -0.0398921778
Si2H6 -0.5725829459 -0.0646661584
SiH2_1A1 -0.2812314177 -0.0259781317
SiH2_3B1 -0.2781471285 -0.0237522540
SiH3 -0.2836294137 -0.0294853675
SiH4 -0.2881376936 -0.0343245303
SiO -0.3770387282 -0.0817403845
Be -0.0413555830 -0.0413555830
BeH -0.0450712179 -0.0450712179
C -0.0592790957 -0.0191925066
C2H2 -0.1449164862 -0.0671968251
C2H4 -0.1515296096 -0.0738803566
C2H6 -0.1592496058 -0.0819258747
CH -0.0667177116 -0.0274032259
CH2_1A1 -0.0731374201 -0.0342483603
CH2_3B1 -0.0693862014 -0.0300435830
CH3 -0.0769904487 -0.0381843176
CH3Cl -0.4076428184 -0.1075816122
CH4 -0.0829226492 -0.0444227291
CN -0.1482223158 -0.0693388978
CO -0.1652368638 -0.0863791406
CO2 -0.2667344280 -0.1488431507
CS -0.3748734186 -0.0760694456
Cl -0.3249909133 -0.0629063788
Cl2 -0.6571330920 -0.1338064029
ClF -0.4439108296 -0.1429397662
ClO -0.4249088252 -0.1237239723
F -0.1122096883 -0.0725851276
F2 -0.2296507040 -0.1508448866
H -0.0000000000 -0.0000000000
H2CO -0.1742493420 -0.0959359988
H2O -0.1079783303 -0.0684064266
H2O2 -0.2063227615 -0.1271392628
H2S -0.3141592381 -0.0554974387
H3COH -0.1834991478 -0.1053467782
H3CSH -0.3914961821 -0.0939312842
HCN -0.1545919771 -0.0762261007
HCO -0.1687596053 -0.0901405502
HCl -0.3309217348 -0.0698092131
HF -0.1210498499 -0.0815927936
HOCl -0.4315649343 -0.1305021521
Li -0.0364582763 -0.0364582763
Li2 -0.0747115443 -0.0747115443
LiF -0.1596833948 -0.1202884042
LiH -0.0417567127 -0.0417567127
N -0.0699504061 -0.0288849307
N2 -0.1643629326 -0.0852534861
N2H4 -0.1824583920 -0.1037553125
NH -0.0794969838 -0.0394110104
NH2 -0.0878823552 -0.0483653923
NH3 -0.0950220071 -0.0557981976
NO -0.1782299695 -0.0989637657
Na -0.2472982263 -0.2098515868
Na2 -0.4953757581 -0.4204612756
NaCl -0.5824624520 -0.2836701502
O -0.0910211262 -0.0506791723
O2 -0.1924178195 -0.1128213601
OH -0.1002086858 -0.0604104348
P -0.2822686409 -0.0229281036
P2 -0.5842328164 -0.0686841723
PH2 -0.2942369815 -0.0371660077
PH3 -0.2988688926 -0.0427213410
S -0.3030214282 -0.0422301847
S2 -0.6165655843 -0.0965949872
SO -0.4047192788 -0.1054111687
SO2 -0.5087812297 -0.1716080001
Si -0.2714193716 -0.0144744304
Si2 -0.5502546555 -0.0380552620
Si2H6 -0.5725791240 -0.0646623372
SiH2_1A1 -0.2812290005 -0.0259757104
SiH2_3B1 -0.2781395833 -0.0225203657
SiH3 -0.2836251312 -0.0289460554
SiH4 -0.2881349780 -0.0343218153
SiO -0.3770346943 -0.0817363519

67
Data/data_last/data_HF_LDA_VTZ Normal file
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@ -0,0 +1,67 @@
Be -0.0328403232 -0.0328403232
BeH -0.0333112142 -0.0333112142
C -0.0399485195 -0.0084949394
C2H2 -0.0849965855 -0.0296190882
C2H4 -0.0864061572 -0.0315258061
C2H6 -0.0880404562 -0.0340607851
CH -0.0413302162 -0.0117237767
CH2_1A1 -0.0428572129 -0.0143815709
CH2_3B1 -0.0408003787 -0.0124280237
CH3 -0.0431380291 -0.0156341171
CH3Cl -0.3166194633 -0.0532088892
CH4 -0.0449196408 -0.0180463017
CN -0.0912603884 -0.0323531423
CO -0.1011930590 -0.0419937307
CO2 -0.1599879155 -0.0728182686
CS -0.3044220790 -0.0388309719
Cl -0.2715722282 -0.0340569341
Cl2 -0.5463425667 -0.0729578381
ClF -0.3415357942 -0.0745239791
ClO -0.3314516551 -0.0642742555
F -0.0668747617 -0.0361331462
F2 -0.1362881343 -0.0755422842
H -0.0000000000 -0.0000000000
H2CO -0.1022514602 -0.0450131478
H2O -0.0617713722 -0.0322399028
H2O2 -0.1207438165 -0.0611051082
H2S -0.2626363464 -0.0277331601
H3COH -0.1046309163 -0.0480217846
H3CSH -0.3060610914 -0.0441646983
HCN -0.0922496526 -0.0351700850
HCO -0.1010129271 -0.0427855796
HCl -0.2733501793 -0.0369265935
HF -0.0700713703 -0.0401105799
HOCl -0.3332228009 -0.0668987974
Li -0.0251689099 -0.0251689099
Li2 -0.0504159448 -0.0504159448
LiF -0.0966901926 -0.0666239088
LiH -0.0266035526 -0.0266035526
N -0.0448049506 -0.0132551254
N2 -0.0992004855 -0.0404608315
N2H4 -0.1038895606 -0.0464816055
NH -0.0478481181 -0.0176058940
NH2 -0.0506063271 -0.0213497293
NH3 -0.0527778405 -0.0244338035
NO -0.1076417217 -0.0479410504
Na -0.2343727105 -0.1975543616
Na2 -0.4668386597 -0.3931859781
NaCl -0.5097033140 -0.2364537132
O -0.0558702067 -0.0245695929
O2 -0.1158316523 -0.0553086721
OH -0.0590843422 -0.0288073877
P -0.2456341109 -0.0114740461
P2 -0.5002737826 -0.0355974274
PH2 -0.2488075304 -0.0173572571
PH3 -0.2496659201 -0.0195922673
S -0.2596844633 -0.0221965493
S2 -0.5241098041 -0.0517786161
SO -0.3202136791 -0.0537070378
SO2 -0.3814101232 -0.0866690396
Si -0.2346803144 -0.0069192747
Si2 -0.4716941762 -0.0183999984
Si2H6 -0.4738488595 -0.0281835638
SiH2_1A1 -0.2368941775 -0.0113348692
SiH2_3B1 -0.2352999383 -0.0096737348
SiH3 -0.2364428294 -0.0122221515
SiH4 -0.2370702209 -0.0143218218
SiO -0.2972760417 -0.0404640914