From dfec2ba4cead9e0d9ded15c34aa3f1e7b503eaa2 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 10 Apr 2019 10:33:01 +0200 Subject: [PATCH] added extrap* --- Big_data/Large_core/extrap/data_CC_v5z | 68 +++++++++++++++++++ Big_data/Large_core/extrap/data_CC_vqz | 68 +++++++++++++++++++ Big_data/Large_core/extrap/data_CC_vqz_g09 | 68 +++++++++++++++++++ Big_data/Large_core/extrap/data_HF_v5z | 68 +++++++++++++++++++ Big_data/Large_core/extrap/data_HF_vqz | 68 +++++++++++++++++++ Big_data/Large_core/extrap/data_extrap_CC_Q5 | 68 +++++++++++++++++++ .../Large_core/extrap/produce_data_DFT.py | 67 ++++++++++++++++++ G09/Large_core/data_CC_v5z_g09 | 68 +++++++++++++++++++ G09/Large_core/data_HF_v5z_g09 | 68 +++++++++++++++++++ 9 files changed, 611 insertions(+) create mode 100644 Big_data/Large_core/extrap/data_CC_v5z create mode 100644 Big_data/Large_core/extrap/data_CC_vqz create mode 100644 Big_data/Large_core/extrap/data_CC_vqz_g09 create mode 100644 Big_data/Large_core/extrap/data_HF_v5z create mode 100644 Big_data/Large_core/extrap/data_HF_vqz create mode 100644 Big_data/Large_core/extrap/data_extrap_CC_Q5 create mode 100755 Big_data/Large_core/extrap/produce_data_DFT.py create mode 100644 G09/Large_core/data_CC_v5z_g09 create mode 100644 G09/Large_core/data_HF_v5z_g09 diff --git a/Big_data/Large_core/extrap/data_CC_v5z b/Big_data/Large_core/extrap/data_CC_v5z new file mode 100644 index 0000000..887daab --- /dev/null +++ b/Big_data/Large_core/extrap/data_CC_v5z @@ -0,0 +1,68 @@ +Be -0.14619076394D+02 +BeH -0.15198652110D+02 +C -0.37788139553D+02 +C2H2 -0.77215687228D+02 +C2H4 -0.78468441934D+02 +C2H6 -0.79705755121D+02 +CH -0.38421203545D+02 +CH2_1A1 -0.39074863007D+02 +CH2_3B1 -0.39089996283D+02 +CH3 -0.39775742563D+02 +CH3Cl -0.49961476162D+03 +CH4 -0.40454500878D+02 +CN -0.92599097277D+02 +CO -0.11319818728D+03 +CO2 -0.18840308802D+03 +CS -0.43572924644D+03 +Cl -0.45969987351D+03 +Cl2 -0.91949226732D+03 +ClF -0.55945802101D+03 +ClO -0.53479983994D+03 +F -0.99660565430D+02 +F2 -0.19938067475D+03 +H -0.499994535159 +H2CO -0.11438012741D+03 +H2O -0.76369004983D+02 +H2O2 -0.15142495641D+03 +H2S -0.39896215392D+03 +H3COH -0.11560107851D+03 +H3CSH -0.43821142959D+03 +HCN -0.93309295885D+02 +HCO -0.11372870511D+03 +HCl -0.46037011095D+03 +HF -0.10038516639D+03 +HOCl -0.53546148098D+03 +Li -7.43272230705 +Li2 -0.14903799758D+02 +LiF -0.10731213550D+03 +LiH -0.80243610596D+01 +Mg -0.19964859005D+03 +N -0.54527791813D+02 +N2 -0.10941419115D+03 +N2H4 -0.11174783323D+03 +NH -0.55158830899D+02 +NH2 -0.55816200805D+02 +NH3 -0.56499355856D+02 +NO -0.12976693035D+03 +Na -161.858638846 +Na2 -0.32374342476D+03 +NaCl -0.62171541387D+03 +O -0.74999993617D+02 +O2 -0.15018868819D+03 +OH -0.75669540217D+02 +P -0.34082999252D+03 +P2 -0.68184107137D+03 +PH2 -0.34207402057D+03 +PH3 -0.34271316297D+03 +S -0.39767123347D+03 +S2 -0.79550405018D+03 +SO -0.47286821801D+03 +SO2 -0.54807700413D+03 +Si -0.28893887653D+03 +Si2 -0.57799696723D+03 +Si2H6 -0.58172839189D+03 +SiH2_1A1 -0.29018294101D+03 +SiH2_3B1 -0.29015048271D+03 +SiH3 -0.29080125346D+03 +SiH4 -0.29145487809D+03 +SiO -0.36424145312D+03 diff --git a/Big_data/Large_core/extrap/data_CC_vqz b/Big_data/Large_core/extrap/data_CC_vqz new file mode 100644 index 0000000..e37778d --- /dev/null +++ b/Big_data/Large_core/extrap/data_CC_vqz @@ -0,0 +1,68 @@ +Be -14.618950681 +BeH -15.198140633 +C -37.786447705 +C2H2 -77.209206009 +C2H4 -78.461619409 +C2H6 -79.698640985 +CH -38.418706669 +CH2_1A1 -39.071754359 +CH2_3B1 -39.087257474 +CH3 -39.772407249 +CH3Cl -499.60292293 +CH4 -40.450848876 +CN -92.591638542 +CO -113.18790475 +CO2 -188.38456325 +CS -435.71976695 +Cl -459.69324757 +Cl2 -919.47564418 +ClF -559.43785629 +ClO -534.78272671 +F -99.650199433 +F2 -199.35854395 +H -0.499945568583 +H2CO -114.36884198 +H2O -76.359763143 +H2O2 -151.40815198 +H2S -398.95549506 +H3COH -115.58880806 +H3CSH -438.2009784 +HCN -93.301254992 +HCO -113.71787862 +HCl -460.36210782 +HF -100.37316856 +HOCl -535.44450122 +Li -7.4326951283 +Li2 -14.903677872 +LiF -107.30011261 +LiH -8.0239171451 +Mg -199.64815283 +N -54.524683358 +N2 -109.40438477 +N2H4 -111.73585974 +NH -55.154450368 +NH2 -55.810717987 +NH3 -56.492989182 +NO -129.7545184 +Na -161.85867641 +Na2 -323.74336585 +NaCl -621.70648257 +O -74.993456741 +O2 -150.17356212 +OH -75.661553971 +P -340.82784835 +P2 -681.83204008 +PH2 -342.06968958 +PH3 -342.70793893 +S -397.66701064 +S2 -795.49120287 +SO -472.85245443 +SO2 -548.04663959 +Si -288.9375489 +Si2 -577.99220369 +Si2H6 -581.72021928 +SiH2_1A1 -290.17997596 +SiH2_3B1 -290.14781856 +SiH3 -290.79780777 +SiH4 -291.45070837 +SiO -364.22905944 diff --git a/Big_data/Large_core/extrap/data_CC_vqz_g09 b/Big_data/Large_core/extrap/data_CC_vqz_g09 new file mode 100644 index 0000000..dc7dad5 --- /dev/null +++ b/Big_data/Large_core/extrap/data_CC_vqz_g09 @@ -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 diff --git a/Big_data/Large_core/extrap/data_HF_v5z b/Big_data/Large_core/extrap/data_HF_v5z new file mode 100644 index 0000000..669776c --- /dev/null +++ b/Big_data/Large_core/extrap/data_HF_v5z @@ -0,0 +1,68 @@ +Be -14.5730109355 +BeH -15.1532047629 +C -37.6886421809 +C2H2 -76.8558862937 +C2H4 -78.0704079968 +C2H6 -79.2661092771 +CH -38.2795094129 +CH2_1A1 -38.8952035757 +CH2_3B1 -38.9351031538 +CH3 -39.5763164632 +CH3Cl -499.156128492 +CH4 -40.2167569582 +CN -92.2253960336 +CO -112.790248110 +CO2 -187.724239930 +CS -435.361318489 +Cl -459.483778919 +Cl2 -919.009327113 +ClF -558.918332893 +ClO -534.310722594 +F -99.4111704814 +F2 -198.775640052 +H -0.499994535159 +H2CO -113.923009495 +H2O -76.0666368448 +H2O2 -150.851719571 +H2S -398.719437717 +H3COH -115.100978596 +H3CSH -437.765945269 +HCN -92.9158703098 +HCO -113.297657912 +HCl -460.112261421 +HF -100.070304539 +HOCl -534.932859600 +Li -7.43272230705 +Li2 -14.8717973884 +LiF -106.993025028 +LiH -7.98732747344 +Mg -199.614604991 +N -54.4008511898 +N2 -108.992535220 +N2H4 -111.235408779 +NH -54.9779928932 +NH2 -55.5864556139 +NH3 -56.2241278190 +NO -129.300708165 +Na -161.858638846 +Na2 -323.715960048 +NaCl -621.459585494 +O -74.8122304070 +O2 -149.667174197 +OH -75.4223972774 +P -340.718675375 +P2 -681.499261382 +PH2 -341.886857619 +PH3 -342.493938363 +S -397.507107256 +S2 -795.091886582 +SO -472.401622783 +SO2 -547.321555654 +Si -288.854436365 +Si2 -577.779942455 +Si2H6 -581.383995407 +SiH2_1A1 -290.034915857 +SiH2_3B1 -290.026581790 +SiH3 -290.644935963 +SiH4 -291.267988280 +SiO -363.854107205 diff --git a/Big_data/Large_core/extrap/data_HF_vqz b/Big_data/Large_core/extrap/data_HF_vqz new file mode 100644 index 0000000..fc6c614 --- /dev/null +++ b/Big_data/Large_core/extrap/data_HF_vqz @@ -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 diff --git a/Big_data/Large_core/extrap/data_extrap_CC_Q5 b/Big_data/Large_core/extrap/data_extrap_CC_Q5 new file mode 100644 index 0000000..17a54af --- /dev/null +++ b/Big_data/Large_core/extrap/data_extrap_CC_Q5 @@ -0,0 +1,68 @@ +Be -14.6191633356 +BeH -15.1990354492 +C -37.7895537226 +C2H2 -77.221315392 +C2H4 -78.4742002981 +C2H6 -79.7118208544 +CH -38.4232319895 +CH2_1A1 -39.0773682499 +CH2_3B1 -39.0922236774 +CH3 -39.7784761678 +CH3Cl -499.625293299 +CH4 -40.4575582202 +CN -92.6056599948 +CO -113.207126403 +CO2 -188.419118953 +CS -435.736937146 +Cl -459.706256934 +Cl2 -919.507067528 +ClF -559.47485451 +ClO -534.814201272 +F -99.6691134342 +F2 -199.399173375 +H -0.499994535159 +H2CO -114.389647253 +H2O -76.3763396371 +H2O2 -151.439094356 +H2S -398.967351041 +H3COH -115.611245076 +H3CSH -438.219936806 +HCN -93.3163630239 +HCO -113.737842691 +HCl -460.377253447 +HF -100.394873997 +HOCl -535.475946336 +Li -7.43272230705 +Li2 -14.9038557346 +LiF -107.322270988 +LiH -8.024673075 +Mg -199.648658371 +N -54.5303446238 +N2 -109.422720095 +N2H4 -111.757696325 +NH -55.1623924751 +NH2 -55.8206001962 +NH3 -56.5043657352 +NO -129.777536179 +Na -161.858638846 +Na2 -323.743470188 +NaCl -621.723641084 +O -75.0053966481 +O2 -150.201454875 +OH -75.6760371082 +P -340.831884681 +P2 -681.848115418 +PH2 -342.077145252 +PH3 -342.716709844 +S -397.675163996 +S2 -795.514586626 +SO -472.879950189 +SO2 -548.097248529 +Si -288.939923956 +Si2 -578.000545256 +Si2H6 -581.733312358 +SiH2_1A1 -290.184785833 +SiH2_3B1 -290.152126716 +SiH3 -290.803237912 +SiH4 -291.457165572 +SiO -364.250469942 diff --git a/Big_data/Large_core/extrap/produce_data_DFT.py b/Big_data/Large_core/extrap/produce_data_DFT.py new file mode 100755 index 0000000..dacc947 --- /dev/null +++ b/Big_data/Large_core/extrap/produce_data_DFT.py @@ -0,0 +1,67 @@ +#!/usr/bin/env python2 + +import sys + +basis5 = "v5z" +basis4 = "vqz" + +fileCC5 = "data_CC_"+basis5 +fileCC4 = "data_CC_"+basis4 + +fileHF5 = "data_HF_"+basis5 +fileHF4 = "data_HF_"+basis4 + +CC5 = [] +CC4 = [] + +HF5 = [] +HF4 = [] + +Ecor4 = [] +Ecor5 = [] + +system = [] + +with open(fileCC4, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + system.append(a[0]) + CC4.append(float(b)) + +with open(fileCC5, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + system.append(a[0]) + CC5.append(float(b)) + +with open(fileHF4, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + system.append(a[0]) + HF4.append(float(b)) + +with open(fileHF5, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + system.append(a[0]) + HF5.append(float(b)) + +def extrapecor(EX,EY,X,Y): + denom = (X**3 - Y**3) + num = (EX*X**3 - EY*Y**3) + return num/denom + +file_output_extrap = open("data_extrap_CC_Q5","w+") +icount = 0 +for e in CC4: + Ecor4.append(CC4[icount] - HF4[icount]) + Ecor5.append(CC5[icount] - HF5[icount]) + ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4) + print Ecor4[icount], Ecor5[icount], ecor + + file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n') + icount += 1 diff --git a/G09/Large_core/data_CC_v5z_g09 b/G09/Large_core/data_CC_v5z_g09 new file mode 100644 index 0000000..887daab --- /dev/null +++ b/G09/Large_core/data_CC_v5z_g09 @@ -0,0 +1,68 @@ +Be -0.14619076394D+02 +BeH -0.15198652110D+02 +C -0.37788139553D+02 +C2H2 -0.77215687228D+02 +C2H4 -0.78468441934D+02 +C2H6 -0.79705755121D+02 +CH -0.38421203545D+02 +CH2_1A1 -0.39074863007D+02 +CH2_3B1 -0.39089996283D+02 +CH3 -0.39775742563D+02 +CH3Cl -0.49961476162D+03 +CH4 -0.40454500878D+02 +CN -0.92599097277D+02 +CO -0.11319818728D+03 +CO2 -0.18840308802D+03 +CS -0.43572924644D+03 +Cl -0.45969987351D+03 +Cl2 -0.91949226732D+03 +ClF -0.55945802101D+03 +ClO -0.53479983994D+03 +F -0.99660565430D+02 +F2 -0.19938067475D+03 +H -0.499994535159 +H2CO -0.11438012741D+03 +H2O -0.76369004983D+02 +H2O2 -0.15142495641D+03 +H2S -0.39896215392D+03 +H3COH -0.11560107851D+03 +H3CSH -0.43821142959D+03 +HCN -0.93309295885D+02 +HCO -0.11372870511D+03 +HCl -0.46037011095D+03 +HF -0.10038516639D+03 +HOCl -0.53546148098D+03 +Li -7.43272230705 +Li2 -0.14903799758D+02 +LiF -0.10731213550D+03 +LiH -0.80243610596D+01 +Mg -0.19964859005D+03 +N -0.54527791813D+02 +N2 -0.10941419115D+03 +N2H4 -0.11174783323D+03 +NH -0.55158830899D+02 +NH2 -0.55816200805D+02 +NH3 -0.56499355856D+02 +NO -0.12976693035D+03 +Na -161.858638846 +Na2 -0.32374342476D+03 +NaCl -0.62171541387D+03 +O -0.74999993617D+02 +O2 -0.15018868819D+03 +OH -0.75669540217D+02 +P -0.34082999252D+03 +P2 -0.68184107137D+03 +PH2 -0.34207402057D+03 +PH3 -0.34271316297D+03 +S -0.39767123347D+03 +S2 -0.79550405018D+03 +SO -0.47286821801D+03 +SO2 -0.54807700413D+03 +Si -0.28893887653D+03 +Si2 -0.57799696723D+03 +Si2H6 -0.58172839189D+03 +SiH2_1A1 -0.29018294101D+03 +SiH2_3B1 -0.29015048271D+03 +SiH3 -0.29080125346D+03 +SiH4 -0.29145487809D+03 +SiO -0.36424145312D+03 diff --git a/G09/Large_core/data_HF_v5z_g09 b/G09/Large_core/data_HF_v5z_g09 new file mode 100644 index 0000000..669776c --- /dev/null +++ b/G09/Large_core/data_HF_v5z_g09 @@ -0,0 +1,68 @@ +Be -14.5730109355 +BeH -15.1532047629 +C -37.6886421809 +C2H2 -76.8558862937 +C2H4 -78.0704079968 +C2H6 -79.2661092771 +CH -38.2795094129 +CH2_1A1 -38.8952035757 +CH2_3B1 -38.9351031538 +CH3 -39.5763164632 +CH3Cl -499.156128492 +CH4 -40.2167569582 +CN -92.2253960336 +CO -112.790248110 +CO2 -187.724239930 +CS -435.361318489 +Cl -459.483778919 +Cl2 -919.009327113 +ClF -558.918332893 +ClO -534.310722594 +F -99.4111704814 +F2 -198.775640052 +H -0.499994535159 +H2CO -113.923009495 +H2O -76.0666368448 +H2O2 -150.851719571 +H2S -398.719437717 +H3COH -115.100978596 +H3CSH -437.765945269 +HCN -92.9158703098 +HCO -113.297657912 +HCl -460.112261421 +HF -100.070304539 +HOCl -534.932859600 +Li -7.43272230705 +Li2 -14.8717973884 +LiF -106.993025028 +LiH -7.98732747344 +Mg -199.614604991 +N -54.4008511898 +N2 -108.992535220 +N2H4 -111.235408779 +NH -54.9779928932 +NH2 -55.5864556139 +NH3 -56.2241278190 +NO -129.300708165 +Na -161.858638846 +Na2 -323.715960048 +NaCl -621.459585494 +O -74.8122304070 +O2 -149.667174197 +OH -75.4223972774 +P -340.718675375 +P2 -681.499261382 +PH2 -341.886857619 +PH3 -342.493938363 +S -397.507107256 +S2 -795.091886582 +SO -472.401622783 +SO2 -547.321555654 +Si -288.854436365 +Si2 -577.779942455 +Si2H6 -581.383995407 +SiH2_1A1 -290.034915857 +SiH2_3B1 -290.026581790 +SiH3 -290.644935963 +SiH4 -291.267988280 +SiO -363.854107205