(* Content-type: application/vnd.wolfram.mathematica *) (*** Wolfram Notebook File ***) (* http://www.wolfram.com/nb *) (* CreatedBy='Mathematica 9.0' *) (*CacheID: 234*) (* Internal cache information: NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 157, 7] NotebookDataLength[ 30426, 1718] NotebookOptionsPosition[ 29657, 1692] NotebookOutlinePosition[ 30081, 1708] CellTagsIndexPosition[ 30038, 1705] WindowFrame->Normal*) (* Beginning of Notebook Content *) Notebook[{ Cell[CellGroupData[{ Cell["\<\ (* Al atom Kimball, Ne-tbp core 15.09.2012 *) Clear[k1,k2,k3,k4, sig1,sig2,c,z,R1,R2,R3,R4,a,b,f,g,d]; c = {k1 -> 1.0, k2 -> 1.0, k3 -> 1.0, k4 -> 1.0, sig1 -> 0.28, sig2 -> 0.3, \ sig3 -> 0.3}; z=13.0; ad = Sqrt[3]/2; T = 2.25*k1/R1^2+6.75*k2/R2^2+3.375*k3/R3^2+2.25*k4/R4^2 /. c; b = (R1+R2)/2+Sqrt[(R2+R3)^2-3*(R1+R2)^2/4]; a = (R1+R2)*Sqrt[3];d = b*Sqrt[3]; f = Sqrt[(R1+R4)^2+(R1+R2)^2];g=Sqrt[b^2+(R1+R4)^2];Vee=3.0*sig1/R1+3.0*3.0*\ sig2/R2 /. c; Vee = Vee + \ 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