memory,16,m; gprint,orbitals bohr nosym noextra set,charge = +4 geometry={ Cu1 10.000000000 0.000000000 0.000000000 Cu2 0.000000000 0.000000000 0.000000000 } basis=def2-tzvp {avas,thr=0.5,nela=18,locorb=1 ! Generate localized 3d orbitals on each Cu atom center,1,3d; ! as a starting guess center,2,3d; } {df-multi,so-sci,cahf; start,local; cahf,9,19.1,-23.1; cahf,9,24.1,-28.1; } {df-casci,cisave=5000.2; wf,spin=0,sym=1;state,25;} {df-casci,cisave=5001.2; wf,spin=2,sym=1;state,25;} {hlsmat,ecp,5000.2,5001.2;}