hi dear siesta users, my system is benzene molecule which is functionlaized by methyl group , I want to know and compare the strenght ineraction between following 2 obitals: c2pz in methyl and c2z in benzene 2 orbitals of c2pz in benzene
for this goal , I wrote my mpr file as following COOP 1_2pz (atom index of carbon in methyl) 1 2 2_2pz (atom index of carbon in benzene) 2_2pz (atom index of carbon in benzene) 1 2 3_2pz (atom index of carbon in benzene) is it correct? or should I another work to compare these quantities? thanks a lot for your attention
