From 452bd1142f789cedd11294567b77c667c4659e6f Mon Sep 17 00:00:00 2001 From: Anouar Benali Date: Fri, 24 May 2019 16:19:34 -0500 Subject: [PATCH] NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set --- data/basis/00_README.rst | 12 + data/basis/aug-cc-pv5z_ecp_ncsu | 3535 +++++++++++++++++++++++++++++++ data/basis/aug-cc-pvdz_ecp_ncsu | 1777 ++++++++++++++++ data/basis/aug-cc-pvqz_ecp_ncsu | 2910 +++++++++++++++++++++++++ data/basis/aug-cc-pvtz_ecp_ncsu | 2325 ++++++++++++++++++++ data/basis/cc-pv5z_ecp_ncsu | 3512 ++++++++++++++++++++++++++++++ data/basis/cc-pvdz_ecp_ncsu | 1772 ++++++++++++++++ data/basis/cc-pvqz_ecp_ncsu | 2888 +++++++++++++++++++++++++ data/basis/cc-pvtz_ecp_ncsu | 2308 ++++++++++++++++++++ data/pseudo/ncsu | 346 +-- 10 files changed, 21252 insertions(+), 133 deletions(-) create mode 100644 data/basis/aug-cc-pv5z_ecp_ncsu create mode 100644 data/basis/aug-cc-pvdz_ecp_ncsu create mode 100644 data/basis/aug-cc-pvqz_ecp_ncsu create mode 100644 data/basis/aug-cc-pvtz_ecp_ncsu create mode 100644 data/basis/cc-pv5z_ecp_ncsu create mode 100644 data/basis/cc-pvdz_ecp_ncsu create mode 100644 data/basis/cc-pvqz_ecp_ncsu create mode 100644 data/basis/cc-pvtz_ecp_ncsu diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 02b23f20..9d3510c3 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -263,4 +263,16 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms +aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ + + + + # ; vim::nowrap diff --git a/data/basis/aug-cc-pv5z_ecp_ncsu b/data/basis/aug-cc-pv5z_ecp_ncsu new file mode 100644 index 00000000..1fd4b7d9 --- /dev/null +++ b/data/basis/aug-cc-pv5z_ecp_ncsu @@ -0,0 +1,3535 @@ +HYDROGEN +S 8 + 1 23.843185 0.00411490 + 2 10.212443 0.01046440 + 3 4.374164 0.02801110 + 4 1.873529 0.07588620 + 5 0.802465 0.18210620 + 6 0.343709 0.34852140 + 7 0.147217 0.37823130 + 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0.660873 0.20242600 + 10 0.309149 0.10330700 + 11 0.133879 0.02321100 +D 11 + 1 270.014061 0.00001300 + 2 100.161579 -0.00088900 + 3 43.530609 -0.01864000 + 4 21.262419 -0.09464600 + 5 10.577821 -0.21565900 + 6 5.343620 -0.32246900 + 7 2.704857 -0.19752900 + 8 1.353018 0.16444800 + 9 0.660873 0.41001700 + 10 0.309149 0.32783800 + 11 0.133879 0.10574900 +D 11 + 1 270.014061 0.00000700 + 2 100.161579 0.00086800 + 3 43.530609 0.02163100 + 4 21.262419 0.10774800 + 5 10.577821 0.27899700 + 6 5.343620 0.31454300 + 7 2.704857 -0.24192600 + 8 1.353018 -0.60241500 + 9 0.660873 -0.11801300 + 10 0.309149 0.54548200 + 11 0.133879 0.36382900 +D 1 + 1 0.133879 1.00000000 +F 1 + 1 1.520399 1.00000000 +F 1 + 1 6.000349 1.00000000 +G 1 + 1 4.099533 1.00000000 + diff --git a/data/pseudo/ncsu b/data/pseudo/ncsu index ee17ba13..ab54ffa9 100644 --- a/data/pseudo/ncsu +++ b/data/pseudo/ncsu @@ -1,56 +1,46 @@ H GEN 0 1 3 --10.851924053 2 21.7769665504 -1.0 1 21.2435950826 -21.2435950826 3 21.2435950826 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2 25.3244045243 -38.9480947892 2 10.6533915029 + 34.77692 2 9.41609 + 15.20330 2 8.16694 -Cr GEN 10 2 -4 -14.0 1 18.2809107439 -255.932750414 3 17.0980065531 --132.018263171 2 16.7226727605 --0.773887613451 2 5.02865105891 -2 -219.481462096 2 16.9007876081 -28.079331766 2 7.33662150761 -2 -139.983968717 2 17.3197451654 -19.5483578632 2 6.92409757503 +O GEN 2 1 +3 + 6.000000 1 12.30997 + 73.85984 3 14.76962 + -47.87600 2 13.71419 +1 + 85.86406 2 13.65512 F GEN 2 1 3 @@ -60,124 +50,214 @@ F GEN 2 1 1 51.3934743997 2 11.3903478843 -Fe GEN 10 2 -4 -16.0 1 23.2209171361 -371.534674178 3 23.5471467972 --181.226034452 2 23.4725634461 --2.3730523614 2 9.85238815041 -2 -277.500325475 2 22.2106269743 -46.2049558527 2 9.51515800919 -2 -194.998750566 2 24.5700087185 -31.6794513291 2 8.86648776669 - -Mn GEN 10 2 -4 -15.0 1 21.9061889166 -328.592833748 3 21.3460106503 --162.049880237 2 21.2709151562 --1.85679609726 2 7.90771171833 -2 -244.669998154 2 18.9263045646 -33.5399867643 2 8.31114792811 -2 -162.350195446 2 20.162449313 -24.1593874179 2 7.79269955633 - -Ni GEN 10 2 -4 -18.0 1 37.839331506 -681.107967108 3 23.875701156 --173.162219465 2 19.8803935987 -0.34274858261 2 3.56565870195 -2 -91.6513902571 2 13.545098213 -331.659352198 2 27.7907700999 -2 -7.5147228016 2 6.46792786898 -265.586894944 2 23.6921476759 - -O GEN 2 1 +Na GEN 10 2 3 -6.0 1 12.30997 -73.85984 3 14.76962 --47.876 2 13.71419 -1 -85.86406 2 13.65512 + 1.000000 1 4.311678 + 4.311678 3 1.925689 + -2.083137 2 1.549498 +2 + 6.234064 2 5.377666 + 9.075931 2 1.408414 +2 + 3.232724 2 1.379949 + 2.494079 2 0.862453 + +Mg GEN 10 2 +3 + 2.000000 1 6.048538 + 12.097075 3 2.796989 +-17.108313 2 2.547408 +2 + 6.428631 2 5.936017 + 14.195491 2 1.592891 +2 + 3.315069 2 1.583969 + 4.403025 2 1.077297 + +Al GEN 2 1 +3 + 11.000000 1 11.062056 + 121.682619 3 12.369778 + -82.624567 2 11.965444 +2 + 25.157259 2 81.815564 + 113.067525 2 24.522883 + +Si GEN 10 2 +3 + 4.000000 1 5.168316 + 20.673264 3 8.861690 + -14.818174 2 3.933474 +2 + 14.832760 2 9.447023 + 26.349664 2 2.553812 +2 + 7.621400 2 3.660001 + 10.331583 2 1.903653 + +P GEN 2 1 +3 + 13.000000 1 15.073300 + 195.952906 3 18.113176 + -117.611086 2 17.371539 +2 + 25.197230 2 101.982019 + 189.426261 2 37.485881 S GEN 2 1 3 - 14.00000000 1 17.46806994 - 244.55297916 3 16.40396851 - -128.37752591 2 16.71429998 + 14.000000 1 17.977612 + 251.686565 3 20.435964 + -135.538891 2 19.796579 2 - 30.00006536 2 54.87912854 - 125.50010056 2 31.32968867 + 25.243283 2 111.936344 + 227.060768 2 43.941844 + +Cl GEN 2 1 +3 + 15.000000 1 22.196266 + 332.943994 3 26.145117 + -161.999982 2 25.015118 +2 + 26.837357 2 124.640433 + 277.296696 2 52.205433 + +Ar GEN 2 1 +3 + 16.000000 1 23.431337 + 374.901386 3 26.735872 + -178.039517 2 26.003325 +2 + 25.069215 2 135.620522 + 332.151842 2 60.471053 Sc GEN 10 2 4 -11.0 1 16.0484863686 -176.533350054 3 14.07764439 --83.673420518 2 11.993486653 -0.331064789149 2 3.75115298216 + 11.00000000 1 16.02394388 + 176.26338271 3 14.08647403 + -83.68149599 2 11.93985121 + 0.43282764 2 3.69440111 2 -153.959870288 2 11.4712713921 -14.9643185607 2 5.00756742752 + 153.96530175 2 11.49466541 + 14.93675657 2 5.01031394 2 -97.2094454291 2 11.4449481137 -10.8162163087 2 4.78509457131 + 97.21725690 2 11.45126730 + 10.81704018 2 4.76798446 Ti GEN 10 2 4 -12.0 1 18.4136620219 -220.963944263 3 15.9229241432 --94.2902582468 2 13.6500062314 -0.0979114248227 2 5.0955521057 + 12.00000000 1 18.41366202 + 220.96394426 3 15.92292414 + -94.29025824 2 13.65000623 + 0.09791142 2 5.09555210 2 -173.946572359 2 12.7058061392 -18.8376833381 2 6.11178551988 + 173.94657235 2 12.70580613 + 18.83768333 2 6.11178551 2 -111.45672882 2 12.6409192965 -11.1770268269 2 5.35437415684 + 111.45672882 2 12.64091929 + 11.17702682 2 5.35437415 V GEN 10 2 4 -13.0 1 20.3216891426 -264.181958854 3 19.5969804012 --115.292932083 2 17.3314734817 --0.662887260057 2 5.12320657929 + 13.00000000 1 20.32168914 + 264.18195885 3 19.59698040 + -115.29293208 2 17.33147348 + -0.66288726 2 5.12320657 2 -195.567138911 2 15.1250215054 -22.8864283476 2 6.2989891447 + 195.56713891 2 15.12502150 + 22.88642834 2 6.29898914 2 -126.421195008 2 15.9385511327 -16.0359712766 2 5.74006266866 + 126.42119500 2 15.93855113 + 16.03597127 2 5.74006266 -Zn GEN 10 2 +Cr GEN 10 2 4 -20.0 1 35.8079761618 -716.159523235 3 34.536460837 --204.683933235 2 28.6283017827 -0.760266144617 2 7.9623968256 + 14.00000000 1 18.28091074 + 255.93275041 3 17.09800655 + -132.01826317 2 16.72267276 + -0.77388761 2 5.02865105 2 -95.8764043739 2 14.6349869153 -431.708043027 2 35.0214135667 + 219.48146209 2 16.90078760 + 28.07933176 2 7.33662150 2 -74.0127004894 2 14.5742930415 -313.577705639 2 42.2297923499 + 139.98396871 2 17.31974516 + 19.54835786 2 6.92409757 + +Mn GEN 10 2 +4 + 15.00000000 1 21.91937433 + 328.79061500 3 21.35527127 + -162.05172805 2 21.27162653 + -1.82694272 2 7.93913962 +2 + 244.66870492 2 18.92044965 + 33.54162717 2 8.32764757 +2 + 162.35033685 2 20.17347020 + 24.17956695 2 7.80047874 + +Fe GEN 10 2 +4 + 16.00000000 1 23.22091713 + 371.53467417 3 23.54714679 + -181.22603445 2 23.47256344 + -2.37305236 2 9.85238815 +2 + 277.50032547 2 22.21062697 + 46.20495585 2 9.51515800 +2 + 194.99875056 2 24.57000871 + 31.67945132 2 8.86648776 + +Co GEN 10 2 +4 + 17.00000000 1 25.00124115 + 425.02109971 3 22.83490096 + -195.48211282 2 23.47468155 + -2.81572866 2 10.33794825 +2 + 271.77708486 2 23.41427030 + 54.26461121 2 10.76931694 +2 + 201.53430745 2 25.47446316 + 38.99231927 2 10.68404901 + +Ni GEN 10 2 +4 + 18.000 1 2.82630001015327e+01 + 508.7340018275886 3 2.69360254587070e+01 + -2.20099999296390e+02 2 2.70860075292970e+01 + -2.13493270999809e+00 2 1.22130001295874e+01 +2 + 3.21240002430625e+02 2 2.64320193944270e+01 + 6.03470084610628e+01 2 1.17489696842121e+01 +2 + 2.36539998999428e+02 2 2.94929998193907e+01 + 4.43969887908906e+01 2 1.15569831458722e+01 Cu GEN 10 2 4 -19.0 1 31.5381126304 -599.224139977 3 31.0692553147 --244.689154841 2 30.5903586806 --1.2934952584 2 14.0514106386 + 19.00000000 1 31.53811263 + 599.22413997 3 31.06925531 +-244.68915484 2 30.59035868 + -1.29349525 2 14.05141063 2 -66.2756081341 2 12.7723591969 -370.71371825 2 29.355622426 + 370.71371824 2 29.35562242 + 66.27560813 2 12.77235919 2 -49.7626505709 2 12.5247148487 -271.662810283 2 33.5169454376 + 271.66281028 2 33.51694543 + 49.76265057 2 12.52471484 + +Zn GEN 10 2 +4 + 20.00000000 1 35.80797616 + 716.15952323 3 34.53646083 + -204.68393323 2 28.62830178 + 0.76026614 2 7.96239682 +2 + 431.70804302 2 35.02141356 + 95.87640437 2 14.63498691 +2 + 313.57770563 2 42.22979234 + 74.01270048 2 14.57429304