data
This commit is contained in:
parent
93064f3e0e
commit
57f884bab5
20
Data/GW20_G0W0HF_cc-pV5Z.dat
Normal file
20
Data/GW20_G0W0HF_cc-pV5Z.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He -24.715162 -1.006627728972694E-003 -9.140149680484061E-004
|
||||
Ne -21.732717 -3.789330152632635E-003 -3.755030949392481E-003
|
||||
H2 -16.583592 -4.994401747997802E-004 -4.446330409809738E-004
|
||||
Li2 -5.417577 -4.282357673025364E-004 -4.020457317566341E-004
|
||||
LiH -8.284500 -6.334570440779126E-004 -5.635776618270657E-004
|
||||
FH -16.524584 -3.251282201528139E-003 -3.097857003119715E-003
|
||||
Ar -11.027873 -3.627269769564496E-003 -3.261325977369934E-003
|
||||
H2O -13.135081 -2.644330577896112E-003 -2.430979123506820E-003
|
||||
LiF -11.700549 -3.237356478484233E-003 -3.043680100394664E-003
|
||||
HCl -6.740790 -2.918818049370771E-003 -2.536120899514660E-003
|
||||
BeO -10.085947 -2.458103469852306E-003 -2.224428604086278E-003
|
||||
CO -15.239827 -1.911557188748584E-003 -1.702672270976858E-003
|
||||
N2 -16.563183 -2.223623539875484E-003 -1.980076438126132E-003
|
||||
CH4 -14.902430 0 0
|
||||
BH3 -13.779121 -8.330770496683798E-004 -7.267475770543618E-004
|
||||
NH3 -11.396011 -1.860167375895553E-003 -1.653927783326661E-003
|
||||
BF -11.422512 -9.945084508650574E-004 -8.492166504804784E-004
|
||||
BN -11.923517 -1.899936461295605E-003 -1.654296711948463E-003
|
||||
SH2 -9.065042 -2.215741779307986E-003 -1.871790888978447E-003
|
||||
F2 -16.614991 -3.556199168360915E-003 -3.425858544456613E-003
|
||||
20
Data/GW20_G0W0HF_cc-pVDZ.dat
Normal file
20
Data/GW20_G0W0HF_cc-pVDZ.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He -24.360368 -9.987567985318515E-003 -1.118223987269628E-002
|
||||
Ne -20.870401 -1.868658509757709E-002 -2.551101611704089E-002
|
||||
H2 -16.247824 -6.459913865326900E-003 -6.504721832374245E-003
|
||||
Li2 -5.230432 -2.767533452529257E-003 -1.849739505142845E-003
|
||||
LiH -7.963542 -6.000781393535027E-003 -4.971203815509223E-003
|
||||
FH -15.540918 -1.711887132430942E-002 -2.246136222265273E-002
|
||||
Ar -15.403565 -1.635375778133622E-002 -1.876239249471002E-002
|
||||
H2O -12.161519 -1.527927374362843E-002 -1.914090604719703E-002
|
||||
LiF -10.752923 -1.689489779327683E-002 -2.166869885551579E-002
|
||||
HCl -12.395230 -1.457718636375921E-002 -1.600566993271322E-002
|
||||
BeO -9.470737 -1.378458103593500E-002 -1.681862002494580E-002
|
||||
CO -14.664719 -1.196401392671452E-002 -1.390512257876420E-002
|
||||
N2 -15.867049 -1.314353334878846E-002 -1.609409820890197E-002
|
||||
CH4 -14.429716 -9.658960110275542E-003 -1.086678500412829E-002
|
||||
BH3 -13.349159 -8.243472729207547E-003 -8.624459954052850E-003
|
||||
NH3 -10.588296 -1.271721214154895E-002 -1.494425572274165E-002
|
||||
BF -11.083989 -7.721647381940679E-003 -7.696342632925550E-003
|
||||
BN -11.350516 -1.184894571169354E-002 -1.358658946581404E-002
|
||||
SH2 -10.097283 -1.257670450779755E-002 -1.307888950883615E-002
|
||||
F2 -15.929185 -1.799675492836035E-002 -2.373851907928921E-002
|
||||
20
Data/GW20_G0W0HF_cc-pVQZ.dat
Normal file
20
Data/GW20_G0W0HF_cc-pVQZ.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He -24.674916 -1.965483779781010E-003 -1.800881518295065E-003
|
||||
Ne -21.630023 -6.095033730277050E-003 -6.545777335202551E-003
|
||||
H2 -16.555028 -1.029551856129763E-003 -8.927078341465114E-004
|
||||
Li2 -5.390702 -6.612411615850747E-004 -5.735984202045644E-004
|
||||
LiH -8.245222 -1.123153896767052E-003 -9.474344567830626E-004
|
||||
FH -16.418930 -5.368869576266095E-003 -5.474058561012456E-003
|
||||
Ar -15.928210 -5.818728804121818E-003 -5.690642454711251E-003
|
||||
H2O -13.037230 -4.498128536332443E-003 -4.356356353189116E-003
|
||||
LiF -11.585033 -5.332520727974322E-003 -5.331273638480048E-003
|
||||
HCl -12.962589 -4.878054524518389E-003 -4.544671683690969E-003
|
||||
BeO -9.976187 -4.137529070338016E-003 -3.903757825422277E-003
|
||||
CO -15.170517 -3.294196605396022E-003 -3.024856917768499E-003
|
||||
N2 -16.482595 -3.820295102714552E-003 -3.510524867092146E-003
|
||||
CH4 -14.855137 -2.059955054861389E-003 -1.823478971518754E-003
|
||||
BH3 -13.739371 -1.597325430374967E-003 -1.376744512737547E-003
|
||||
NH3 -11.324756 -3.269297993144099E-003 -2.981707127709431E-003
|
||||
BF -11.383696 -1.774355110634865E-003 -1.513030185091301E-003
|
||||
BN -11.847418 -3.313155855411589E-003 -2.946096919076746E-003
|
||||
SH2 -10.651404 -3.872771084415613E-003 -3.425798546477769E-003
|
||||
F2 -16.507932 -5.816839305787616E-003 -6.031031562213652E-003
|
||||
20
Data/GW20_G0W0HF_cc-pVTZ.dat
Normal file
20
Data/GW20_G0W0HF_cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He -24.573986 -4.332952761996177E-003 -4.367285292066149E-003
|
||||
Ne -21.392601 -1.017434031770507E-002 -1.237501192857272E-002
|
||||
H2 -16.476374 -2.402157020259353E-003 -2.107925401046684E-003
|
||||
Li2 -5.340640 -1.219806037655172E-003 -9.189469321955438E-004
|
||||
LiH -8.161241 -2.396871817327391E-003 -1.906471834909574E-003
|
||||
FH -16.160205 -9.193394045407836E-003 -1.055712121441577E-002
|
||||
Ar -15.724452 -9.432698950543493E-003 -9.917887256702562E-003
|
||||
H2O -12.792285 -7.964433386866181E-003 -8.609859160878598E-003
|
||||
LiF -11.347032 -9.156128430552175E-003 -1.023522144457205E-002
|
||||
HCl -12.768911 -8.127298687739534E-003 -8.139069786320107E-003
|
||||
BeO -9.771943 -7.375651941131686E-003 -7.671408450216024E-003
|
||||
CO -15.017028 -6.085671631430844E-003 -6.114604754568025E-003
|
||||
N2 -16.311855 -6.882429009490864E-003 -6.990379135010528E-003
|
||||
CH4 -14.735306 -4.314678689726500E-003 -4.084839532405210E-003
|
||||
BH3 -13.637223 -3.500623517491603E-003 -3.146319261905863E-003
|
||||
NH3 -11.132041 -6.212454270207171E-003 -6.193615297842412E-003
|
||||
BF -11.299368 -3.534692770204755E-003 -3.143790465788414E-003
|
||||
BN -11.686957 -6.097549524248309E-003 -5.919998575794232E-003
|
||||
SH2 -10.485018 -6.689951746641705E-003 -6.331017673845889E-003
|
||||
F2 -16.295222 -9.820597730836805E-003 -1.151017346079479E-002
|
||||
20
Data/GW20_G0W0PBE_cc-pV5Z.dat
Normal file
20
Data/GW20_G0W0PBE_cc-pV5Z.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He -15.749996 -9.920098398380703E-004 -9.001477055786376E-004
|
||||
Ne -13.304320 -3.744194347925102E-003 -3.710355635264347E-003
|
||||
H2 -15.827049 -4.925368235085295E-004 -4.392217337624526E-004
|
||||
Li2 -5.031775 -5.083668758680040E-004 -4.923518990625437E-004
|
||||
LiH -6.573294 -6.410703139628532E-004 -5.824839275170457E-004
|
||||
FH -15.396426 -3.193624453974030E-003 -3.046953097902373E-003
|
||||
Ar -10.274908 -3.621917108882068E-003 -3.262357268248531E-003
|
||||
H2O -12.048742 -2.587353257977332E-003 -2.383539201917688E-003
|
||||
LiF -10.043086 -3.135650108474704E-003 -2.954861969202616E-003
|
||||
HCl -5.858947 -2.907137049742724E-003 -2.528556918653114E-003
|
||||
BeO -9.693575 -2.384323466043234E-003 -2.174996546501166E-003
|
||||
CO -13.621024 -1.891870203519964E-003 -1.685051334397386E-003
|
||||
N2 -14.946416 -2.307286274058239E-003 -2.093713845153413E-003
|
||||
CH4 -13.956316 0.0 0.0
|
||||
BH3 -12.895558 -8.345146280060334E-004 -7.280910141672496E-004
|
||||
NH3 -10.342404 -1.827983596926053E-003 -1.627599162626546E-003
|
||||
BF -10.583407 -1.028910588838452E-003 -8.842866503161580E-004
|
||||
BN -11.027114 -1.893782382124398E-003 -1.658876442621958E-003
|
||||
SH2 -8.706177 -2.208292658954667E-003 -1.867176158764668E-003
|
||||
F2 -15.066630 -3.521112892348790E-003 -3.396036349580089E-003
|
||||
20
Data/GW20_G0W0PBE_cc-pVDZ.dat
Normal file
20
Data/GW20_G0W0PBE_cc-pVDZ.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He 0.000000 -9.958935856336712E-003 -1.113422089386201E-002
|
||||
Ne -12.027563 -1.869709916453592E-002 -2.552405495260383E-002
|
||||
H2 -15.763955 -6.432040616873403E-003 -6.467651350169915E-003
|
||||
Li2 -4.946696 -2.880325647724898E-003 -1.972974686464874E-003
|
||||
LiH -6.433839 -5.769676224806086E-003 -4.815988973641792E-003
|
||||
FH -14.599567 -1.709205475706063E-002 -2.246193560082638E-002
|
||||
Ar -14.740863 -1.637932091767093E-002 -1.883396551947277E-002
|
||||
H2O -11.174272 -1.524333404888843E-002 -1.915523144264311E-002
|
||||
LiF -8.964571 -1.644884343085039E-002 -2.116705850900845E-002
|
||||
HCl -11.778310 -1.456486645883458E-002 -1.603752236249543E-002
|
||||
BeO -8.692987 -1.346145388538820E-002 -1.656874842788823E-002
|
||||
CO -13.200322 -1.207902976475305E-002 -1.409439668333939E-002
|
||||
N2 -14.359423 -1.396613993044641E-002 -1.732134292641036E-002
|
||||
CH4 -13.563779 -9.671703745672899E-003 -1.090985156584908E-002
|
||||
BH3 -12.596894 -8.262484578954081E-003 -8.651796016355464E-003
|
||||
NH3 -9.629320 -1.268615569397431E-002 -1.495968857972201E-002
|
||||
BF -10.409091 -7.977354965972646E-003 -8.056134611306071E-003
|
||||
BN -10.715178 -1.198860733314463E-002 -1.391791179683605E-002
|
||||
SH2 -9.524755 -1.254961570843375E-002 -1.309495614232369E-002
|
||||
F2 -14.380307 -1.801938071354201E-002 -2.383368897146462E-002
|
||||
20
Data/GW20_G0W0PBE_cc-pVQZ.dat
Normal file
20
Data/GW20_G0W0PBE_cc-pVQZ.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He -15.734446 -1.943769140791279E-003 -1.780975752796018E-003
|
||||
Ne -13.139155 -6.054392530521078E-003 -6.496977349084663E-003
|
||||
H2 -15.845234 -1.019736945797190E-003 -8.857251486484391E-004
|
||||
Li2 -5.015705 -7.606436314260739E-004 -6.860181990021691E-004
|
||||
LiH -6.553591 -1.118179225833103E-003 -9.612677215758114E-004
|
||||
FH -15.452357 -5.305732348142746E-003 -5.416901616903540E-003
|
||||
Ar -15.160721 -5.820847490890179E-003 -5.720716467062582E-003
|
||||
H2O -12.079536 -4.432592221913644E-003 -4.304735889755303E-003
|
||||
LiF -9.934487 -5.185997403685872E-003 -5.198956367704274E-003
|
||||
HCl -12.272821 -4.870904079156505E-003 -4.559949994374876E-003
|
||||
BeO -9.628840 -4.022805017187464E-003 -3.833400140829408E-003
|
||||
CO -13.609285 -3.271371018726093E-003 -3.004579315204670E-003
|
||||
N2 -14.921205 -3.954529898858369E-003 -3.743135942688123E-003
|
||||
CH4 -13.936490 -2.068576798558988E-003 -1.833906459066329E-003
|
||||
BH3 -12.877579 -1.601023446149786E-003 -1.380744014761609E-003
|
||||
NH3 -10.395281 -3.229803888058368E-003 -2.952251158609105E-003
|
||||
BF -10.582597 -1.835680376204449E-003 -1.581002263114139E-003
|
||||
BN -11.002878 -3.312712556358120E-003 -2.968145368955789E-003
|
||||
SH2 -10.048669 -3.870037455980728E-003 -3.440354574828606E-003
|
||||
F2 -15.045636 -5.780298752393338E-003 -6.001528106676554E-003
|
||||
20
Data/GW20_G0W0PBE_cc-pVTZ.dat
Normal file
20
Data/GW20_G0W0PBE_cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He -15.702813 -4.309777290342032E-003 -4.351322663462775E-003
|
||||
Ne -12.877100 -1.016454489547450E-002 -1.234819840368401E-002
|
||||
H2 -15.823657 -2.391002675886579E-003 -2.103084743819662E-003
|
||||
Li2 -5.007283 -1.317111072022981E-003 -1.035061684492053E-003
|
||||
LiH -6.524728 -2.340826528216483E-003 -1.890786116708030E-003
|
||||
FH -15.278663 -9.139782337118993E-003 -1.050741749461620E-002
|
||||
Ar -15.032545 -9.419318258225891E-003 -9.919977550680525E-003
|
||||
H2O -11.884681 -7.894233096841915E-003 -8.559002991998453E-003
|
||||
LiF -9.719770 -8.941989295257724E-003 -1.002737433919951E-002
|
||||
HCl -12.142153 -8.099589397543495E-003 -8.126367382558758E-003
|
||||
BeO -9.512409 -7.195491593553735E-003 -7.569198214077671E-003
|
||||
CO -13.530452 -6.072340921900121E-003 -6.106860406848248E-003
|
||||
N2 -14.812442 -7.197870122665317E-003 -7.611716748988329E-003
|
||||
CH4 -13.843561 -4.330580629716401E-003 -4.113569906691521E-003
|
||||
BH3 -12.808871 -3.515337458452821E-003 -3.167885286203919E-003
|
||||
NH3 -10.247353 -6.167293945987668E-003 -6.168897096261795E-003
|
||||
BF -10.575625 -3.651414025516070E-003 -3.291533262152190E-003
|
||||
BN -10.936471 -6.120670592987753E-003 -6.000277850240377E-003
|
||||
SH2 -9.931696 -6.662113255639007E-003 -6.319390994602618E-003
|
||||
F2 -14.876779 -9.805257673023413E-003 -1.150722858713720E-002
|
||||
20
Data/GW20_G0W0PBE_def2TQZVP.dat
Normal file
20
Data/GW20_G0W0PBE_def2TQZVP.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He 23.49
|
||||
Ne 20.33
|
||||
H2 15.85
|
||||
Li2 5.06
|
||||
LiH 6.59
|
||||
FH 15.37
|
||||
Ar 15.28
|
||||
H2O 12.05
|
||||
LiF 10.27
|
||||
HCl 12.36
|
||||
BeO 8.51
|
||||
CO 13.71
|
||||
N2 15.05
|
||||
CH4 14.00
|
||||
BH3 12.96
|
||||
NH3 10.39
|
||||
BF 10.73
|
||||
BN 11.09
|
||||
SH2 10.13
|
||||
F2 15.11
|
||||
20
Data/GW20_G0W0PBE_def2TZVP.dat
Normal file
20
Data/GW20_G0W0PBE_def2TZVP.dat
Normal file
@ -0,0 +1,20 @@
|
||||
He 23.43 -9.243006001539806E-003 -9.745368040790743E-003
|
||||
Ne 20.42 -1.039866990898010E-002 -1.292795253089060E-002
|
||||
H2 15.64 -5.217093843679035E-003 -4.803710790607991E-003
|
||||
Li2 4.87 -4.909507910042248E-003 -3.325974556070391E-003
|
||||
LiH 6.44 -5.835934302001469E-003 -4.273472069320618E-003
|
||||
FH 15.19 -9.566997300283060E-003 -1.116109025306511E-002
|
||||
Ar 14.98 -9.391771467841458E-003 -9.872693904112561E-003
|
||||
H2O 11.81 -8.504554026275759E-003 -9.307491632496792E-003
|
||||
LiF 9.54 -9.386734646366208E-003 -1.060819260695646E-002
|
||||
HCl 12.07 -8.285538404577179E-003 -8.323624961973052E-003
|
||||
BeO 8.51 -8.021896754059754E-003 -8.416497131904781E-003
|
||||
CO 13.43 -6.233144451996452E-003 -6.335049890304845E-003
|
||||
N2 14.73 -7.371649312523972E-003 -7.889332524505351E-003
|
||||
CH4 13.73 -6.250534668106825E-003 -6.161315996098215E-003
|
||||
BH3 12.67 -5.502751737722852E-003 -5.214688278686479E-003
|
||||
NH3 10.15 -6.998882129052711E-003 -7.079267485417238E-003
|
||||
BF 10.39 -3.730841758831494E-003 -3.396745724879490E-003
|
||||
BN 10.91 -6.254330346999877E-003 -6.199080361252811E-003
|
||||
SH2 9.84 -7.060014247841865E-003 -6.726967960932224E-003
|
||||
F2 14.82 -1.007369289939611E-002 -1.205593916918712E-002
|
||||
15
srLDA.nb
15
srLDA.nb
@ -10,10 +10,10 @@
|
||||
NotebookFileLineBreakTest
|
||||
NotebookFileLineBreakTest
|
||||
NotebookDataPosition[ 158, 7]
|
||||
NotebookDataLength[ 136296, 3325]
|
||||
NotebookDataLength[ 136310, 3326]
|
||||
NotebookOptionsPosition[ 131499, 3241]
|
||||
NotebookOutlinePosition[ 131838, 3256]
|
||||
CellTagsIndexPosition[ 131795, 3253]
|
||||
NotebookOutlinePosition[ 131852, 3257]
|
||||
CellTagsIndexPosition[ 131809, 3254]
|
||||
WindowFrame->Normal*)
|
||||
|
||||
(* Beginning of Notebook Content *)
|
||||
@ -3239,9 +3239,10 @@ Cell[BoxData[
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
},
|
||||
WindowSize->{1300, 1391},
|
||||
WindowMargins->{{Automatic, 150}, {Automatic, 0}},
|
||||
FrontEndVersion->"12.0 for Mac OS X x86 (64-bit) (April 8, 2019)",
|
||||
WindowSize->{1280, 755},
|
||||
WindowMargins->{{0, Automatic}, {Automatic, 0}},
|
||||
FrontEndVersion->"11.3 for Mac OS X x86 (32-bit, 64-bit Kernel) (March 5, \
|
||||
2018)",
|
||||
StyleDefinitions->"Default.nb"
|
||||
]
|
||||
(* End of Notebook Content *)
|
||||
@ -3323,7 +3324,7 @@ Cell[97222, 2459, 263, 6, 34, "Output",ExpressionUUID->"a751ad57-c29b-4f78-b25f-
|
||||
Cell[97488, 2467, 261, 6, 34, "Output",ExpressionUUID->"1021d567-3faf-4ce5-b376-c81dabc2d549"]
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[97786, 2478, 3447, 80, 157, "Input",ExpressionUUID->"880db4d9-aa21-47a9-b075-af4b818dc99a"],
|
||||
Cell[97786, 2478, 3447, 80, 178, "Input",ExpressionUUID->"880db4d9-aa21-47a9-b075-af4b818dc99a"],
|
||||
Cell[101236, 2560, 30235, 677, 372, "Output",ExpressionUUID->"2fdd498b-56dd-4420-98fd-665347aef3fd"]
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
|
||||
Loading…
Reference in New Issue
Block a user