### Polarizability Parameters for Universal Screening Models ### ### Thole Linear ### SCREEN_LENGTH 1.8879 TYPE ATOMTYPE PARM cl 16.8723 PARM c1 12.2828 PARM c2 12.1269 PARM c3 8.2320 PARM h 3.8106 PARM n 8.8988 PARM n2 8.8711 PARM no 11.5327 PARM o 5.8581 PARM oh 5.4281 PARM f 3.7446 PARM br 23.8939 PARM i 29.3900 PARM s 22.5789 PARM s4 21.2082 PARM p 16.5591 PARM hw 1.4240 PARM ow 8.8226 PARM c- 20.0000 PARM n4 3.8544 PARM h+ 0.5000 PARM n+ 1.0000 PARM o- 10.2200 PARM o-2 18.8613 PARM s- 36.0476 PARM s-2 45.0000 PARM n- 35.0000 CORR h1 h CORR h2 h CORR h3 h CORR h4 h CORR h5 h CORR hc h CORR ha h CORR ho h CORR hs h CORR hn h CORR hp h CORR hx h CORR cg c1 CORR ch c1 CORR c c2 CORR cc c2 CORR cd c2 CORR ce c2 CORR cf c2 CORR ca c2 CORR cp c2 CORR cq c2 CORR cu c2 CORR cv c2 CORR cx c3 CORR cy c3 CORR cz c2 CORR n3 n CORR na n CORR nh n CORR n1 n2 CORR nb n2 CORR nc n2 CORR nd n2 CORR ne n2 CORR nf n2 CORR o2 o CORR os oh CORR p2 p CORR pc p CORR pd p CORR pe p CORR pf p CORR p3 p CORR p4 p CORR p5 p CORR px p CORR py p CORR s2 s CORR sh s CORR ss s CORR s6 s4 CORR sx s4 CORR sy s4 ### Thole Exponential ### SCREEN_LENGTH 2.0468 TYPE ATOMTYPE PARM cl 16.8911 PARM c1 9.9545 PARM c2 11.2905 PARM c3 8.8346 PARM h 2.7366 PARM n 8.0237 PARM n2 7.5848 PARM no 11.0919 PARM o 4.7539 PARM oh 4.9739 PARM f 2.9810 PARM br 23.3953 PARM i 33.8855 PARM s 22.9172 PARM s4 18.3455 PARM p 15.5784 PARM hw 0.5259 PARM ow 8.8440 PARM c- 20.0000 PARM n4 3.3842 PARM h+ 0.7595 PARM n+ 1.6676 PARM o- 8.8963 PARM o-2 21.3405 PARM s- 38.0546 PARM s-2 45.0000 PARM n- 35.0000 CORR h1 h CORR h2 h CORR h3 h CORR h4 h CORR h5 h CORR hc h CORR ha h CORR ho h CORR hs h CORR hn h CORR hp h CORR hx h CORR cg c1 CORR ch c1 CORR c c2 CORR cc c2 CORR cd c2 CORR ce c2 CORR cf c2 CORR ca c2 CORR cp c2 CORR cq c2 CORR cu c2 CORR cv c2 CORR cx c3 CORR cy c3 CORR cz c2 CORR n3 n CORR na n CORR nh n CORR n1 n2 CORR nb n2 CORR nc n2 CORR nd n2 CORR ne n2 CORR nf n2 CORR o2 o CORR os oh CORR p2 p CORR pc p CORR pd p CORR pe p CORR pf p CORR p3 p CORR p4 p CORR p5 p CORR px p CORR py p CORR s2 s CORR sh s CORR ss s CORR s6 s4 CORR sx s4 CORR sy s4 ### Thole Amoeba ### SCREEN_LENGTH 0.4730 TYPE ATOMTYPE PARM cl 16.4787 PARM c1 12.4026 PARM c2 12.5115 PARM c3 7.2500 PARM h 3.9029 PARM n 8.6065 PARM n2 9.2244 PARM no 12.2052 PARM o 5.0883 PARM oh 4.8937 PARM f 3.5291 PARM br 23.6921 PARM i 33.9400 PARM s 22.0513 PARM s4 19.8314 PARM p 14.4073 PARM hw 0.6779 PARM ow 8.8032 PARM c- 19.0924 PARM n4 2.0000 PARM h+ 1.0000 PARM n+ 2.0000 PARM o- 11.8103 PARM o-2 20.5915 PARM s- 36.3867 PARM s-2 45.0000 PARM n- 30.0000 CORR h1 h CORR h2 h CORR h3 h CORR h4 h CORR h5 h CORR hc h CORR ha h CORR ho h CORR hs h CORR hn h CORR hp h CORR hx h CORR cg c1 CORR ch c1 CORR c c2 CORR cc c2 CORR cd c2 CORR ce c2 CORR cf c2 CORR ca c2 CORR cp c2 CORR cq c2 CORR cu c2 CORR cv c2 CORR cx c3 CORR cy c3 CORR cz c2 CORR n3 n CORR na n CORR nh n CORR n1 n2 CORR nb n2 CORR nc n2 CORR nd n2 CORR ne n2 CORR nf n2 CORR o2 o CORR os oh CORR p2 p CORR pc p CORR pd p CORR pe p CORR pf p CORR p3 p CORR p4 p CORR p5 p CORR px p CORR py p CORR s2 s CORR sh s CORR ss s CORR s6 s4 CORR sx s4 CORR sy s4 ### polarizable Gaussian Model (pGM) ### SCREEN_LENGTH 0.8456 TYPE ATOMTYPE PARM cl 16.9956 PARM c1 11.7615 PARM c2 11.9328 PARM c3 7.5083 PARM h 3.6100 PARM n 8.3511 PARM n2 8.3954 PARM no 11.3394 PARM o 5.1556 PARM oh 4.8574 PARM f 3.3989 PARM br 23.6784 PARM i 31.8855 PARM s 23.5592 PARM s4 20.2704 PARM p 16.2486 PARM hw 0.5000 PARM ow 9.3711 PARM c- 15.1032 PARM n4 3.1256 PARM h+ 0.7315 PARM n+ 1.0369 PARM o- 12.5544 PARM o-2 22.7324 PARM s- 36.4807 PARM s-2 45.0000 PARM n- 35.0000 CORR h1 h CORR h2 h CORR h3 h CORR h4 h CORR h5 h CORR hc h CORR ha h CORR ho h CORR hs h CORR hn h CORR hp h CORR hx h CORR cg c1 CORR ch c1 CORR c c2 CORR cc c2 CORR cd c2 CORR ce c2 CORR cf c2 CORR ca c2 CORR cp c2 CORR cq c2 CORR cu c2 CORR cv c2 CORR cx c3 CORR cy c3 CORR cz c2 CORR n3 n CORR na n CORR nh n CORR n1 n2 CORR nb n2 CORR nc n2 CORR nd n2 CORR ne n2 CORR nf n2 CORR o2 o CORR os oh CORR p2 p CORR pc p CORR pd p CORR pe p CORR pf p CORR p3 p CORR p4 p CORR p5 p CORR px p CORR py p CORR s2 s CORR sh s CORR ss s CORR s6 s4 CORR sx s4 CORR sy s4 ### Polarizability Parameters for Variable Screening Models ### ### Thole Linear ### TYPE ATOMTYPE PARM cl 16.3547 1.4713 PARM c1 12.9120 1.6197 PARM c2 12.2537 2.0184 PARM c3 8.1763 2.5908 PARM h 3.5137 2.1267 PARM n 9.2207 1.9793 PARM n2 7.7994 1.6199 PARM no 9.7729 1.8436 PARM o 4.1139 1.2850 PARM oh 5.7637 1.8944 PARM f 3.8822 1.8313 PARM br 23.3729 1.4795 PARM i 26.4352 1.3952 PARM s 22.6148 1.7132 PARM s4 21.7803 2.2690 PARM p 24.9309 3.3318 PARM hw 1.9652 2.5706 PARM ow 7.6725 2.5277 PARM c- 13.0375 2.0000 PARM n4 2.0368 2.3006 PARM n+ 1.0720 2.0424 PARM h+ 0.7648 1.6014 PARM o- 13.0135 1.8571 PARM o-2 20.3238 1.6991 PARM s- 33.2578 1.5000 PARM s-2 45.0000 1.5257 PARM n- 30.0000 2.0000 CORR h1 h CORR h2 h CORR h3 h CORR h4 h CORR h5 h CORR hc h CORR ha h CORR ho h CORR hs h CORR hn h CORR hp h CORR hx h CORR cg c1 CORR ch c1 CORR c c2 CORR cc c2 CORR cd c2 CORR ce c2 CORR cf c2 CORR ca c2 CORR cp c2 CORR cq c2 CORR cu c2 CORR cv c2 CORR cx c3 CORR cy c3 CORR cz c2 CORR n3 n CORR na n CORR nh n CORR n1 n2 CORR nb n2 CORR nc n2 CORR nd n2 CORR ne n2 CORR nf n2 CORR o2 o CORR os oh CORR p2 p CORR pc p CORR pd p CORR pe p CORR pf p CORR p3 p CORR p4 p CORR p5 p CORR px p CORR py p CORR s2 s CORR sh s CORR ss s CORR s6 s4 CORR sx s4 CORR sy s4 ### Thole Exponential ### TYPE ATOMTYPE PARM cl 15.8830 2.8571 PARM c1 10.5738 2.0730 PARM c2 11.5968 2.2019 PARM c3 9.5927 1.5497 PARM h 2.7921 0.9087 PARM n 9.0479 2.0739 PARM n2 6.5793 2.2468 PARM no 11.2660 2.4097 PARM o 2.3482 3.2207 PARM oh 5.0623 1.8466 PARM f 2.9328 1.8043 PARM br 22.9784 3.0346 PARM i 28.4279 3.4277 PARM s 21.9529 2.6618 PARM s4 18.8071 2.5154 PARM p 23.2310 1.3007 PARM hw 0.5516 0.8969 PARM ow 9.2358 2.2446 PARM c- 11.7537 2.3786 PARM n4 3.2028 1.8965 PARM n+ 1.1527 3.0000 PARM h+ 0.5000 3.0000 PARM o- 12.2415 1.7606 PARM o-2 23.5448 1.7319 PARM s- 33.1313 2.3514 PARM s-2 45.0000 2.3470 PARM n- 30.0000 2.2369 CORR h1 h CORR h2 h CORR h3 h CORR h4 h CORR h5 h CORR hc h CORR ha h CORR ho h CORR hs h CORR hn h CORR hp h CORR hx h CORR cg c1 CORR ch c1 CORR c c2 CORR cc c2 CORR cd c2 CORR ce c2 CORR cf c2 CORR ca c2 CORR cp c2 CORR cq c2 CORR cu c2 CORR cv c2 CORR cx c3 CORR cy c3 CORR cz c2 CORR n3 n CORR na n CORR nh n CORR n1 n2 CORR nb n2 CORR nc n2 CORR nd n2 CORR ne n2 CORR nf n2 CORR o2 o CORR os oh CORR p2 p CORR pc p CORR pd p CORR pe p CORR pf p CORR p3 p CORR p4 p CORR p5 p CORR px p CORR py p CORR s2 s CORR sh s CORR ss s CORR s6 s4 CORR sx s4 CORR sy s4 ### Thole Amoeba ### TYPE ATOMTYPE PARM cl 16.1257 0.6815 PARM c1 12.9089 0.6184 PARM c2 13.7993 0.4650 PARM c3 10.2988 0.1329 PARM h 3.0748 0.3053 PARM n 9.7580 0.2749 PARM n2 7.9714 0.8311 PARM no 11.6412 0.5839 PARM o 1.8461 1.1362 PARM oh 5.6906 0.2864 PARM f 3.2556 0.3253 PARM br 23.4193 0.6652 PARM i 29.9400 0.8448 PARM s 23.5797 0.5257 PARM s4 19.8297 0.5034 PARM p 18.0515 0.4004 PARM hw 3.6326 0.1008 PARM ow 5.3308 0.3911 PARM c- 11.5801 0.4000 PARM n4 3.9298 0.2877 PARM n+ 1.1934 0.2920 PARM h+ 0.5000 0.5035 PARM o- 14.1127 0.5380 PARM o-2 23.1343 0.5465 PARM s- 35.3060 0.6587 PARM s-2 45.0000 0.7588 PARM n- 30.0000 1.0000 CORR h1 h CORR h2 h CORR h3 h CORR h4 h CORR h5 h CORR hc h CORR ha h CORR ho h CORR hs h CORR hn h CORR hp h CORR hx h CORR cg c1 CORR ch c1 CORR c c2 CORR cc c2 CORR cd c2 CORR ce c2 CORR cf c2 CORR ca c2 CORR cp c2 CORR cq c2 CORR cu c2 CORR cv c2 CORR cx c3 CORR cy c3 CORR cz c2 CORR n3 n CORR na n CORR nh n CORR n1 n2 CORR nb n2 CORR nc n2 CORR nd n2 CORR ne n2 CORR nf n2 CORR o2 o CORR os oh CORR p2 p CORR pc p CORR pd p CORR pe p CORR pf p CORR p3 p CORR p4 p CORR p5 p CORR px p CORR py p CORR s2 s CORR sh s CORR ss s CORR s6 s4 CORR sx s4 CORR sy s4 ### polarizable Gaussian Model (pGM) ### TYPE ATOMTYPE PARM cl 16.5340 0.9504 PARM c1 11.8481 0.9338 PARM c2 12.6051 0.9089 PARM c3 9.6735 0.5751 PARM h 3.1371 0.4623 PARM n 9.3204 0.8409 PARM n2 7.3086 0.9301 PARM no 10.9624 1.0000 PARM o 4.2162 1.0000 PARM oh 5.2290 0.7253 PARM f 3.2781 0.5725 PARM br 23.0091 0.9566 PARM i 29.2214 1.0000 PARM s 23.3497 0.9647 PARM s4 21.5909 0.8600 PARM p 23.9575 0.5125 PARM hw 1.0210 0.9039 PARM ow 8.9523 0.7077 PARM c- 13.3675 0.8669 PARM n4 4.3460 0.5960 PARM n+ 1.5371 1.0000 PARM h+ 0.5000 0.9999 PARM o- 13.0602 0.8690 PARM o-2 23.1380 0.8377 PARM s- 33.6128 1.0000 PARM s-2 45.0000 0.9651 PARM n- 30.0000 0.9451 CORR h1 h CORR h2 h CORR h3 h CORR h4 h CORR h5 h CORR hc h CORR ha h CORR ho h CORR hs h CORR hn h CORR hp h CORR hx h CORR cg c1 CORR ch c1 CORR c c2 CORR cc c2 CORR cd c2 CORR ce c2 CORR cf c2 CORR ca c2 CORR cp c2 CORR cq c2 CORR cu c2 CORR cv c2 CORR cx c3 CORR cy c3 CORR cz c2 CORR n3 n CORR na n CORR nh n CORR n1 n2 CORR nb n2 CORR nc n2 CORR nd n2 CORR ne n2 CORR nf n2 CORR o2 o CORR os oh CORR p2 p CORR pc p CORR pd p CORR pe p CORR pf p CORR p3 p CORR p4 p CORR p5 p CORR px p CORR py p CORR s2 s CORR sh s CORR ss s CORR s6 s4 CORR sx s4 CORR sy s4 ### All Done ###