From 1a6c3d03bfb21ed240e3945aef15d17b2c39dd99 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 28 Mar 2019 16:46:23 +0100 Subject: [PATCH] added Large_core/vtz --- Big_data/Large_core/vtz/data_CC+LDA_ful_vtz | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/data_CC+LDA_val_vtz | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/data_CC+PBE_ful_vtz | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/data_CC+PBE_val_vtz | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/data_CC_vtz | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/data_CC_vtz_g09 | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/data_HF_vtz_g09 | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/data_LDA_vtz | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/data_PBE_vtz | 68 +++++++++++++++++++++ Big_data/Large_core/vtz/produce_data_DFT.py | 49 +++++++++++++++ Big_data/Large_core/vtz/script.sh | 12 ++++ 11 files changed, 673 insertions(+) create mode 100644 Big_data/Large_core/vtz/data_CC+LDA_ful_vtz create mode 100644 Big_data/Large_core/vtz/data_CC+LDA_val_vtz create mode 100644 Big_data/Large_core/vtz/data_CC+PBE_ful_vtz create mode 100644 Big_data/Large_core/vtz/data_CC+PBE_val_vtz create mode 100644 Big_data/Large_core/vtz/data_CC_vtz create mode 100644 Big_data/Large_core/vtz/data_CC_vtz_g09 create mode 100644 Big_data/Large_core/vtz/data_HF_vtz_g09 create mode 100644 Big_data/Large_core/vtz/data_LDA_vtz create mode 100644 Big_data/Large_core/vtz/data_PBE_vtz create mode 100755 Big_data/Large_core/vtz/produce_data_DFT.py create mode 100755 Big_data/Large_core/vtz/script.sh diff --git a/Big_data/Large_core/vtz/data_CC+LDA_ful_vtz b/Big_data/Large_core/vtz/data_CC+LDA_ful_vtz new file mode 100644 index 0000000..b3d11dd --- /dev/null +++ b/Big_data/Large_core/vtz/data_CC+LDA_ful_vtz @@ -0,0 +1,68 @@ +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 diff --git a/Big_data/Large_core/vtz/data_CC+LDA_val_vtz b/Big_data/Large_core/vtz/data_CC+LDA_val_vtz new file mode 100644 index 0000000..17ba255 --- /dev/null +++ b/Big_data/Large_core/vtz/data_CC+LDA_val_vtz @@ -0,0 +1,68 @@ +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 diff --git a/Big_data/Large_core/vtz/data_CC+PBE_ful_vtz b/Big_data/Large_core/vtz/data_CC+PBE_ful_vtz new file mode 100644 index 0000000..536b668 --- /dev/null +++ b/Big_data/Large_core/vtz/data_CC+PBE_ful_vtz @@ -0,0 +1,68 @@ +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 diff --git a/Big_data/Large_core/vtz/data_CC+PBE_val_vtz b/Big_data/Large_core/vtz/data_CC+PBE_val_vtz new file mode 100644 index 0000000..9807585 --- /dev/null +++ b/Big_data/Large_core/vtz/data_CC+PBE_val_vtz @@ -0,0 +1,68 @@ +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 diff --git a/Big_data/Large_core/vtz/data_CC_vtz b/Big_data/Large_core/vtz/data_CC_vtz new file mode 100644 index 0000000..1745a69 --- /dev/null +++ b/Big_data/Large_core/vtz/data_CC_vtz @@ -0,0 +1,68 @@ +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 diff --git a/Big_data/Large_core/vtz/data_CC_vtz_g09 b/Big_data/Large_core/vtz/data_CC_vtz_g09 new file mode 100644 index 0000000..94978ad --- /dev/null +++ b/Big_data/Large_core/vtz/data_CC_vtz_g09 @@ -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 diff --git a/Big_data/Large_core/vtz/data_HF_vtz_g09 b/Big_data/Large_core/vtz/data_HF_vtz_g09 new file mode 100644 index 0000000..ab97a73 --- /dev/null +++ b/Big_data/Large_core/vtz/data_HF_vtz_g09 @@ -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 diff --git a/Big_data/Large_core/vtz/data_LDA_vtz b/Big_data/Large_core/vtz/data_LDA_vtz new file mode 100644 index 0000000..703031e --- /dev/null +++ b/Big_data/Large_core/vtz/data_LDA_vtz @@ -0,0 +1,68 @@ +Be -0.0327989598 -0.0327989598 +BeH -0.0333801539 -0.0333801539 +C -0.0401180931 -0.0082170012 +C2H2 -0.0846907991 -0.0285670680 +C2H4 -0.0861738057 -0.0305819505 +C2H6 -0.0878086275 -0.0330794992 +CH -0.0414726030 -0.0113089160 +CH2_1A1 -0.0429234590 -0.0139175032 +CH2_3B1 -0.0407741586 -0.0120329904 +CH3 -0.0431000736 -0.0152105043 +CH3Cl -0.3170219303 -0.0492907271 +CH4 -0.0447416356 -0.0174931129 +CN -0.0910279914 -0.0310474769 +CO -0.1011619981 -0.0405239904 +CO2 -0.1600466096 -0.0706050744 +CS -0.3042301655 -0.0353892900 +Cl -0.2716002787 -0.0303364272 +Cl2 -0.5460300760 -0.0650948749 +ClF -0.3414703156 -0.0695192538 +ClO -0.3313872875 -0.0593748094 +F -0.0670869374 -0.0350413971 +F2 -0.1365021988 -0.0732336749 +H -0.0000000000 -0.0000000000 +H2CO -0.1022983288 -0.0437820557 +H2O -0.0618798151 -0.0313983132 +H2O2 -0.1209514091 -0.0593992429 +H2S -0.2625301206 -0.0247925688 +H3COH -0.1046055790 -0.0467469333 +H3CSH -0.3062867717 -0.0410707426 +HCN -0.0920116133 -0.0338793784 +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 +Mg -0.2379278391 -0.1964955151 +N -0.0449296695 -0.0125744500 +N2 -0.0988053590 -0.0387037497 +N2H4 -0.1038666453 -0.0452949086 +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 +O -0.0561024762 -0.0238187957 +O2 -0.1157786835 -0.0534033907 +OH -0.0592857464 -0.0280217832 +P -0.2454871270 -0.0100369599 +P2 -0.4998236961 -0.0319527336 +PH2 -0.2487133414 -0.0156071588 +PH3 -0.2494577700 -0.0176393280 +S -0.2596834599 -0.0197274715 +S2 -0.5235551985 -0.0460842388 +SO -0.3199384469 -0.0499824101 +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_3B1 -0.2313789330 -0.0075890537 +SiH3 -0.2362603214 -0.0110112545 +SiH4 -0.2369354578 -0.0131215091 +SiO -0.2975595719 -0.0389182995 diff --git a/Big_data/Large_core/vtz/data_PBE_vtz b/Big_data/Large_core/vtz/data_PBE_vtz new file mode 100644 index 0000000..4c94385 --- /dev/null +++ b/Big_data/Large_core/vtz/data_PBE_vtz @@ -0,0 +1,68 @@ +Be -0.0325306569 -0.0325306569 +BeH -0.0331945924 -0.0331945924 +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 +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 +H3CSH -0.3695069357 -0.0366441645 +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 -0.0238585092 +Li2 -0.0476676782 -0.0476676782 +LiF -0.1040266425 -0.0648428704 +LiH -0.0251196239 -0.0251196239 +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 -0.2394291191 +Na2 -0.5365325185 -0.4767537691 +NaCl -0.6114192833 -0.2712689181 +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 diff --git a/Big_data/Large_core/vtz/produce_data_DFT.py b/Big_data/Large_core/vtz/produce_data_DFT.py new file mode 100755 index 0000000..b1229b3 --- /dev/null +++ b/Big_data/Large_core/vtz/produce_data_DFT.py @@ -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 diff --git a/Big_data/Large_core/vtz/script.sh b/Big_data/Large_core/vtz/script.sh new file mode 100755 index 0000000..38b56b2 --- /dev/null +++ b/Big_data/Large_core/vtz/script.sh @@ -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