From a68c74e2282d90bd2281d45f5bb4f22e16e54e98 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 28 Mar 2019 15:10:08 +0100 Subject: [PATCH] added Large core CC+DFT stuffs --- Big_data/Large_core/vdz/data_CC+LDA_ful_vdz | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_CC+LDA_val_vdz | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_CC+PBE_ful_vdz | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_CC+PBE_val_vdz | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_CC_vdz | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_CC_vdz_g09 | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_CC_vtz_g09 | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_HF_vdz_g09 | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_HF_vtz_g09 | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_LDA_vdz | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/data_PBE_vdz | 68 +++++++++++++++++++++ Big_data/Large_core/vdz/produce_data_DFT.py | 49 +++++++++++++++ Big_data/Large_core/vdz/script.sh | 12 ++++ 13 files changed, 809 insertions(+) create mode 100644 Big_data/Large_core/vdz/data_CC+LDA_ful_vdz create mode 100644 Big_data/Large_core/vdz/data_CC+LDA_val_vdz create mode 100644 Big_data/Large_core/vdz/data_CC+PBE_ful_vdz create mode 100644 Big_data/Large_core/vdz/data_CC+PBE_val_vdz create mode 100644 Big_data/Large_core/vdz/data_CC_vdz create mode 100644 Big_data/Large_core/vdz/data_CC_vdz_g09 create mode 100644 Big_data/Large_core/vdz/data_CC_vtz_g09 create mode 100644 Big_data/Large_core/vdz/data_HF_vdz_g09 create mode 100644 Big_data/Large_core/vdz/data_HF_vtz_g09 create mode 100644 Big_data/Large_core/vdz/data_LDA_vdz create mode 100644 Big_data/Large_core/vdz/data_PBE_vdz create mode 100755 Big_data/Large_core/vdz/produce_data_DFT.py create mode 100755 Big_data/Large_core/vdz/script.sh diff --git a/Big_data/Large_core/vdz/data_CC+LDA_ful_vdz b/Big_data/Large_core/vdz/data_CC+LDA_ful_vdz new file mode 100644 index 0000000..f5ef953 --- /dev/null +++ b/Big_data/Large_core/vdz/data_CC+LDA_ful_vdz @@ -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 diff --git a/Big_data/Large_core/vdz/data_CC+LDA_val_vdz b/Big_data/Large_core/vdz/data_CC+LDA_val_vdz new file mode 100644 index 0000000..f39f153 --- /dev/null +++ b/Big_data/Large_core/vdz/data_CC+LDA_val_vdz @@ -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 diff --git a/Big_data/Large_core/vdz/data_CC+PBE_ful_vdz b/Big_data/Large_core/vdz/data_CC+PBE_ful_vdz new file mode 100644 index 0000000..8dbcbbf --- /dev/null +++ b/Big_data/Large_core/vdz/data_CC+PBE_ful_vdz @@ -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 diff --git a/Big_data/Large_core/vdz/data_CC+PBE_val_vdz b/Big_data/Large_core/vdz/data_CC+PBE_val_vdz new file mode 100644 index 0000000..cbe7d23 --- /dev/null +++ b/Big_data/Large_core/vdz/data_CC+PBE_val_vdz @@ -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 diff --git a/Big_data/Large_core/vdz/data_CC_vdz b/Big_data/Large_core/vdz/data_CC_vdz new file mode 100644 index 0000000..11f435d --- /dev/null +++ b/Big_data/Large_core/vdz/data_CC_vdz @@ -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 diff --git a/Big_data/Large_core/vdz/data_CC_vdz_g09 b/Big_data/Large_core/vdz/data_CC_vdz_g09 new file mode 100644 index 0000000..9e69fe6 --- /dev/null +++ b/Big_data/Large_core/vdz/data_CC_vdz_g09 @@ -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 diff --git a/Big_data/Large_core/vdz/data_CC_vtz_g09 b/Big_data/Large_core/vdz/data_CC_vtz_g09 new file mode 100644 index 0000000..94978ad --- /dev/null +++ b/Big_data/Large_core/vdz/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/vdz/data_HF_vdz_g09 b/Big_data/Large_core/vdz/data_HF_vdz_g09 new file mode 100644 index 0000000..e3dae97 --- /dev/null +++ b/Big_data/Large_core/vdz/data_HF_vdz_g09 @@ -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 diff --git a/Big_data/Large_core/vdz/data_HF_vtz_g09 b/Big_data/Large_core/vdz/data_HF_vtz_g09 new file mode 100644 index 0000000..ab97a73 --- /dev/null +++ b/Big_data/Large_core/vdz/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/vdz/data_LDA_vdz b/Big_data/Large_core/vdz/data_LDA_vdz new file mode 100644 index 0000000..c3e0cea --- /dev/null +++ b/Big_data/Large_core/vdz/data_LDA_vdz @@ -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 diff --git a/Big_data/Large_core/vdz/data_PBE_vdz b/Big_data/Large_core/vdz/data_PBE_vdz new file mode 100644 index 0000000..4dddd36 --- /dev/null +++ b/Big_data/Large_core/vdz/data_PBE_vdz @@ -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 diff --git a/Big_data/Large_core/vdz/produce_data_DFT.py b/Big_data/Large_core/vdz/produce_data_DFT.py new file mode 100755 index 0000000..b1229b3 --- /dev/null +++ b/Big_data/Large_core/vdz/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/vdz/script.sh b/Big_data/Large_core/vdz/script.sh new file mode 100755 index 0000000..38b56b2 --- /dev/null +++ b/Big_data/Large_core/vdz/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