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Added Ville's parameters
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slako_comment= | ||
C xc=PW92 charge=0.0 conf:frauenheim r0=2.657 | ||
Wed Nov 25 11:02:54 2009 | ||
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C_C_table= | ||
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repulsion_fitting_comment= | ||
Repulsive potential generated by fitting function 'fit_smoothing_spline' | ||
The systems used to produce this fit: | ||
parameters r_cut = 1.9500, s = 40.0000, k = 3 | ||
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repulsion_comment= | ||
Wed Nov 25 13:17:42 2009 | ||
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fitting= | ||
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repulsion= | ||
0.18897259582 23.2208006417 | ||
0.224285656655 21.9130130213 | ||
0.25959871749 20.6643395188 | ||
0.294911778325 19.4728982987 | ||
0.33022483916 18.3368388211 | ||
0.365537899995 17.2543418397 | ||
0.40085096083 16.2236194023 | ||
0.436164021665 15.2429148503 | ||
0.4714770825 14.3105028188 | ||
0.506790143336 13.4246892369 | ||
0.542103204171 12.5838113272 | ||
0.577416265006 11.7862376062 | ||
0.612729325841 11.0303678843 | ||
0.648042386676 10.3146332654 | ||
0.683355447511 9.63749614733 | ||
0.718668508346 8.99745022173 | ||
0.753981569181 8.39302047391 | ||
0.789294630016 7.822763183 | ||
0.824607690851 7.28526592187 | ||
0.859920751686 6.77914755718 | ||
0.895233812521 6.30305824936 | ||
0.930546873356 5.85567945261 | ||
0.965859934191 5.43572391575 | ||
1.00117299503 5.04193568486 | ||
1.03648605586 4.67309010065 | ||
1.0717991167 4.32799379762 | ||
1.10711217753 4.005484704 | ||
1.14242523837 3.70443204183 | ||
1.1777382992 3.42373632689 | ||
1.21305136004 3.16232936875 | ||
1.24836442087 2.91917427073 | ||
1.28367748171 2.69326542994 | ||
1.31899054254 2.48362853724 | ||
1.35430360338 2.28932057729 | ||
1.38961666421 2.10942982848 | ||
1.42492972505 1.94307586299 | ||
1.46024278588 1.78940954678 | ||
1.49555584672 1.64761303956 | ||
1.53086890755 1.51689979481 | ||
1.56618196839 1.39651455981 | ||
1.60149502922 1.28573337556 | ||
1.63680809006 1.18386357699 | ||
1.67212115089 1.09024379525 | ||
1.70743421173 1.00424395779 | ||
1.74274727256 0.925265285919 | ||
1.7780603334 0.852740294722 | ||
1.81337339423 0.786132793054 | ||
1.84868645507 0.724937883537 | ||
1.8839995159 0.668681962566 | ||
1.91931257674 0.616922720304 | ||
1.95462563757 0.569249140679 | ||
1.98993869841 0.525281501408 | ||
2.02525175924 0.484671373912 | ||
2.06056482008 0.447101623601 | ||
2.09587788091 0.412286408929 | ||
2.13119094175 0.379971184448 | ||
2.16650400258 0.34993269132 | ||
2.20181706342 0.321978985301 | ||
2.23713012425 0.295949360056 | ||
2.27244318509 0.271714532932 | ||
2.30775624592 0.249174068102 | ||
2.34306930676 0.2282400313 | ||
2.37838236759 0.208824164468 | ||
2.41369542843 0.190837239 | ||
2.44900848926 0.174189105477 | ||
2.4843215501 0.158788644187 | ||
2.51963461093 0.144546621374 | ||
2.55494767177 0.131379415224 | ||
2.5902607326 0.119209948033 | ||
2.62557379344 0.10796756944 | ||
2.66088685427 0.0975880990168 | ||
2.69619991511 0.0880137992261 | ||
2.73151297594 0.0791933910452 | ||
2.76682603678 0.0710804876796 | ||
2.80213909761 0.063631116726 | ||
2.83745215845 0.0568029862531 | ||
2.87276521928 0.0505555689296 | ||
2.90807828012 0.044850076768 | ||
2.94339134095 0.0396494675698 | ||
2.97870440179 0.0349184433491 | ||
3.01401746262 0.0306234507018 | ||
3.04933052346 0.0267326808632 | ||
3.08464358429 0.0232160697202 | ||
3.11995664513 0.0200452976779 | ||
3.15526970596 0.0171937896527 | ||
3.1905827668 0.0146367150726 | ||
3.22589582763 0.0123509878774 | ||
3.26120888847 0.0103152665181 | ||
3.2965219493 0.00850995395783 | ||
3.33183501014 0.00691719767017 | ||
3.36714807097 0.0055208896444 | ||
3.40246113181 0.00430666636679 | ||
3.43777419264 0.00326190888495 | ||
3.47308725348 0.00237574259381 | ||
3.50840031432 0.00163903792497 | ||
3.54371337515 0.00104440821008 | ||
3.57902643599 0.000586215977035 | ||
3.61433949682 0.000260555701208 | ||
3.64965255766 6.52956553828e-05 | ||
3.68496561849 0.0 | ||
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kill_radius= 1.342 |
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