Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Basis set ECP60MDF for Hg, ECP60MDF

!  (12s12p9d3f2g)/[6s6p4d3f2g] basis set from Ref 37.
s,Hg,515.045436,32.499190,22.237722,15.336360,5.571357,1.663852,1.138617,0.778700,0.532166,0.171043,0.077308,0.035510;
C,1.11,0.000215,0.032629,-0.203775,0.396885,-0.840619,0.619627,0.403985,0.229456,0.145233,0.008258,-0.001400;
C,1.11,-0.000090,-0.008835,0.063585,-0.135895,0.336523,-0.424855,0.016643,-0.509056,0.142399,0.556566,0.506452;
C,1.11,-0.000178,-0.025919,0.158417,-0.314072,0.781793,-1.631668,0.931238,-2.845978,3.264985,0.638138,-1.021330;
C,1.11,0.000240,0.033641,-0.208944,0.422087,-1.152641,3.455717,0.210455,-3.280062,-0.812236,2.706381,-0.793576;
C,1.11,0.000477,-0.012363,-0.101060,0.420528,-1.819620,12.577307,-14.104150,-4.083179,8.863974,-1.427656,-1.407726;
C,12.12,1.0;
p,Hg,35.878921,23.052400,15.898207,6.187346,2.146179,1.298698,0.665038,0.279834,0.128381,0.055083,0.021655,0.007729;
C,1.11,0.003698,-0.031813,0.082132,-0.302777,0.301956,0.505686,0.338833,0.051481,-0.002260,0.001833,-0.000606;
C,1.11,-0.000456,0.006147,-0.018997,0.081705,-0.100859,-0.165302,-0.104347,0.146483,0.384523,0.489508,0.162158;
C,1.11,-0.000921,0.016062,-0.052896,0.240672,-0.306212,-0.779275,0.415101,1.010117,-0.060698,-0.517522,-0.200953;
C,1.11,-0.005720,0.041421,-0.101042,0.416266,-1.023723,-0.740778,2.231675,-0.639565,-1.103703,0.726475,0.253814;
C,1.11,0.002399,-0.040200,0.138516,-0.796503,4.402267,-4.995026,0.890289,2.045617,-2.288376,0.735927,0.262573;
C,12.12,1.0;
d,Hg,104.214776,15.362043,10.508334,7.247127,1.951178,0.907988,0.390814,0.151696,0.06;
C,1.9,0.000046,0.001782,0.018509,-0.073878,0.299352,0.453496,0.344099,0.108858,0.002506;
C,1.9,-0.000140,0.003326,-0.042766,0.120406,-0.587326,-0.377297,0.670111,0.406738,0.028407;
C,1.9,0.000162,-0.004308,0.058037,-0.166504,1.126030,-0.840553,-0.563944,0.851017,0.173001;
C,1.9,0.001881,-0.156458,0.419625,-0.245482,-1.425073,2.420042,-1.833346,0.472348,0.479765;
f,Hg,1.905,0.632,0.21;
g,Hg,1.855,0.62;
! References:
! [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005).


 





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