From 809cf9b0450e19e089057861502e484f896d064a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 4 Apr 2016 11:48:13 +0200 Subject: [PATCH] Added more atoms in pseudo --- data/pseudo/tn_df | 141 ++++++++++++++++++++++++++++++++++++++++++++++ data/pseudo/tn_hf | 141 ++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 282 insertions(+) diff --git a/data/pseudo/tn_df b/data/pseudo/tn_df index 89334e23..2ba941be 100644 --- a/data/pseudo/tn_df +++ b/data/pseudo/tn_df @@ -642,3 +642,144 @@ Kr GEN 28 2 43280.45283221 2 3.10363880 -3468.93856436 2 3.63224008 +Al GEN 10 2 +6 + 3.00000000 1 0.91821413 + -12.79791788 2 1.10715442 + 7.32796626 2 2.03989390 + -52053.92058080 2 2.04204466 + 52054.92058080 2 2.04199047 + 2.75464240 3 0.94029840 +6 + -42.72903905 2 1.99445589 + 47.15203530 2 1.12469986 + 3231.39534748 2 1.72843552 + -398.06113457 2 1.37872018 + 6652.21368423 2 1.92811339 + -9484.54780105 2 1.87995009 +6 + 830.07508675 2 1.87943518 + -827.97758021 2 1.42508183 + -1235.04705829 2 1.80941062 + -21.40768628 2 0.95469299 + 154.21154335 2 1.20079877 + 1103.24388863 2 1.53169350 + +Si GEN 10 2 +6 + 4.00000000 1 1.22418085 + 40.72596063 2 2.05337336 + -48.11509746 2 1.71412850 + -37.28006653 2 2.41395005 + 38.28006653 2 2.32084434 + 4.89672339 3 1.35299631 +6 + -7.68509694 2 1.13070385 + 13.98411213 2 1.16859753 + -116498.38332824 2 2.36994226 + -9121.48068622 2 2.16734100 + 31941.11999828 2 2.44879942 + 93679.74429067 2 2.32322104 +6 + 41248.64599856 2 1.86811003 + -41245.51022334 2 2.10179754 + -60.37864776 2 1.33467919 + 4180.55486914 2 2.29835912 + -142125.41164262 2 1.93345601 + 138006.23630568 2 1.99192523 + +P GEN 10 2 +6 + 5.00000000 1 3.71332384 + -13724.87406260 2 3.31759335 + 13714.20593187 2 3.65850189 + -19470.81568886 2 3.61426447 + 19471.81568886 2 3.37579099 + 18.56661922 3 2.21831587 +6 + -1411.99322697 2 3.20289077 + 1421.31824558 2 2.14807352 + 576236.74902855 2 2.65372234 + -397754.23263905 2 2.69778221 + -194403.08693812 2 2.58386669 + 15921.57087605 2 2.99361065 +6 + 64.03084909 2 2.59482433 + -58.63734715 2 3.43313766 + 365.80442210 2 2.95557705 + -12.13895471 2 1.75387879 + 158.27628825 2 3.69699906 + -510.94109430 2 3.15077203 + +S GEN 10 2 +6 + 6.00000000 1 2.51977085 + -84.83332404 2 3.22007986 + 70.54487302 2 4.71655238 + 3581.56671658 2 4.39998291 + -3580.56671658 2 4.41784559 + 15.11862509 3 2.54586294 +6 + -231.72652822 2 4.61819246 + 244.26248418 2 2.30938314 + -920.53494189 2 2.65072450 + 2410.83323256 2 3.31119070 + -2429.46016726 2 3.80226712 + 940.16251250 2 4.46824294 +6 + 957.88712772 2 4.48874898 + -950.12559451 2 3.37845034 + 6481.05990210 2 3.83307173 + -157.23448173 2 1.92699416 + 186.18956071 2 1.98946862 + -6509.01396292 2 3.99439281 + +Cl GEN 10 2 +6 + 7.00000000 1 6.06473582 + -454.17116717 2 5.57110302 + 436.13184861 2 5.26917938 + -712.97599461 2 4.62455647 + 713.97599461 2 4.94326867 + 42.45315074 3 3.47635853 +6 + 3561.38023524 2 4.48278574 + -3545.84042135 2 3.43372818 + -348465.51723117 2 3.74855830 + 12627.08188052 2 3.20650110 + 404246.19776785 2 3.70673786 + -68406.76197098 2 3.45681590 +6 + 19.30024745 2 3.79400952 + -9.26766424 2 3.06020678 + 508.81151546 2 4.47438492 + -7.59455659 2 2.43219723 + -757.15587217 2 4.97983429 + 256.93953188 2 5.71145786 + +Ar GEN 10 2 +6 + 8.00000000 1 3.61306766 + 326.13269394 2 4.01911273 + -346.66642426 2 5.31624938 + -7083.13498801 2 4.62848435 + 7084.13498801 2 4.70295676 + 28.90454131 3 3.84612203 +6 + 323.59441180 2 3.28236424 + -306.35028843 2 3.72212609 + -6283.46399338 2 4.23452843 + 435312.63926384 2 4.90386840 + 20087.00527001 2 5.30220051 + -449115.17955704 2 4.93088566 +6 + -2470.88386165 2 5.66191962 + 2481.68427537 2 4.62960722 + 48097.69821672 2 2.45115265 + -48060.46858390 2 2.45082141 + -1386.79918148 2 4.23753203 + 1350.57102634 2 6.12344921 + + + + diff --git a/data/pseudo/tn_hf b/data/pseudo/tn_hf index ca64435a..a036558a 100644 --- a/data/pseudo/tn_hf +++ b/data/pseudo/tn_hf @@ -642,3 +642,144 @@ Kr GEN 28 2 -27094.88743738 2 3.99199621 7239.94695795 2 5.23539786 +Al GEN 10 2 +6 + 3.00000000 1 0.90167530 + -12.07740634 2 1.08338853 + 6.60507677 2 2.07851308 + -13877404.00590185 2 2.08053590 + 13877405.00590186 2 2.08053570 + 2.70502591 3 0.92748596 +6 + -41.26842670 2 2.04866185 + 45.70193781 2 1.11866688 + 2946.69575922 2 1.71721106 + -376.01922297 2 1.36753958 + 4331.41613799 2 1.93292012 + -6901.09265568 2 1.86705782 +6 + 504.79904464 2 1.88548919 + -502.69536383 2 1.42616967 + -769.46860271 2 1.80548694 + -17.66088618 2 0.95520911 + 101.43853505 2 1.20112583 + 686.69150206 2 1.52824179 + +Si GEN 10 2 +6 + 4.00000000 1 2.54461774 + -2902.58084906 2 2.24978528 + 2895.18838752 2 2.53789008 + 7161.72254279 2 2.34887222 + -7160.72254279 2 2.46336277 + 10.17847098 3 1.52421025 +6 + 4.24352962 2 1.08064949 + 2.05989979 2 1.33341749 + 88608.14855737 2 2.39993059 + -849.93508619 2 1.92845396 + -1434647.87047626 2 2.35634772 + 1346890.65714548 2 2.35320332 +6 + -15264.86061936 2 1.82998100 + 15267.99758945 2 1.91566514 + -0.49522434 2 1.35066217 + 2807.17037795 2 2.16756956 + 6912.45723497 2 1.79762600 + -9718.13169060 2 2.03990309 + +P GEN 10 2 +6 + 5.00000000 1 2.20104239 + -14571.76154266 2 3.30954781 + 14561.08785293 2 3.65491917 + -21023.88213100 2 3.60582863 + 21024.88213100 2 3.36814532 + 11.00521195 3 2.06883762 +6 + -214.99423753 2 3.00175595 + 224.31212541 2 1.90508764 + -1320.42895216 2 2.23252373 + 2262.27394007 2 2.56842585 + -5217.11058123 2 3.22957222 + 4276.26614237 2 3.32169865 +6 + -4655.41288683 2 1.51251059 + 4660.80718311 2 1.51289861 + -994.25816078 2 3.31761981 + -19.30793578 2 2.04639527 + 311.57919748 2 3.70626860 + 702.98798215 2 3.09154453 + +S GEN 10 2 +6 + 6.00000000 1 3.76431332 + 518.21506704 2 2.91975646 + -532.35656437 2 2.26777538 + 14394.84387811 2 2.49556645 + -14393.84387811 2 2.51698479 + 22.58587994 3 2.71241239 +6 + -104.19902150 2 4.55895180 + 116.57081427 2 2.10503756 + -994.81335242 2 2.63814508 + 2203.13414043 2 3.11140569 + -1617.61176296 2 3.62963239 + 410.29160018 2 4.55921172 +6 + 723.09548214 2 4.48128068 + -715.46568241 2 3.35956681 + 9063.41201304 2 3.83857196 + -16.38228027 2 1.92699416 + 44.06704522 2 2.30670170 + -9090.09577098 2 3.92706305 + +Cl GEN 10 2 +6 + 7.00000000 1 4.77392870 + 719885.76609499 2 4.74019033 + -719903.82223984 2 4.74189768 + -37102.89380181 2 4.67979490 + 37103.89380181 2 4.71510215 + 33.41750090 3 3.29732864 +6 + 959.05010082 2 5.01134618 + -943.54843009 2 3.64529189 + -6456.16063099 2 4.20510279 + 637.70704529 2 2.74283267 + -1479.66774202 2 3.00605599 + 7299.12201388 2 3.90198120 +6 + -121.63220275 2 3.86324469 + 131.70125226 2 3.08695111 + 5447.27282828 2 5.92092153 + -52.94814165 2 2.63467524 + 559.83762330 2 5.08437179 + -5953.16139883 2 5.86183616 + +Ar GEN 10 2 +6 + 8.00000000 1 5.17746158 + -76.72264736 2 5.90884243 + 56.16280755 2 3.53735685 + -660.63282107 2 4.53072721 + 661.63282107 2 4.90879705 + 41.41969264 3 3.95156133 +6 + 496.48392385 2 3.21092458 + -479.29969508 2 3.39224537 + -12086.26924659 2 4.28061928 + 37151.97923364 2 4.62803105 + 496310.90908097 2 5.10487541 + -521375.61810527 2 5.08995306 +6 + -1901.02320099 2 5.53714820 + 1911.87432982 2 4.52372637 + -127.53875733 2 2.45115265 + 198.78501467 2 2.62001527 + -976.26297293 2 3.97593759 + 906.01814260 2 6.12659776 + + + +