next up previous contents
Next: Post Hartree Fock calculations Up: Hartree Fock or DFT Previous: Example: C4H4 tetrahedrane   Contents

BeCl2 : input for condensed Fukui function calcualtion

#P B3LYP/6-31G** popt iop(99/18=1) out=wfn

BeCl2

0, 1
Cl
Be 1 r
X 2 1.0 1 90.0
Cl 2 r 3 90.0 1 180.0

r=1.62

becl2.wfn