***,CU
! SCF d10s1 -> d9s2 excitation energy of the Cu atom
!  using the relativistic Ne-core pseudopotential
! and basis of the Stuttgart/Koeln group.
gprint,basis,orbitals
geometry={cu}
basis
ECP,1,10,3;   ! ECP input
 1; ! NO LOCAL POTENTIAL
 2,1.,0.;
 2; ! S POTENTIAL
 2,30.22,355.770158;2,13.19,70.865357;
 2; ! P POTENTIAL
 2,33.13,233.891976;2,13.22,53.947299;
 2; ! D POTENTIAL
 2,38.42,-31.272165;2,13.26,-2.741104;
! (8s7p6d)/[6s5p3d] BASIS SET
s,1,27.69632,13.50535,8.815355,2.380805,.952616,.112662,.040486,.01;
c,1.3,.231132,-.656811,-.545875;
p,1,93.504327,16.285464,5.994236,2.536875,.897934,.131729,.030878;
c,1.2,.022829,-1.009513;C,3.4,.24645,.792024;
d,1,41.225006,12.34325,4.20192,1.379825,.383453,.1;
c,1.4,.044694,.212106,.453423,.533465;
end
rhf;
e1=energy
{rhf;occ,4,1,1,1,1,1,1;closed,4,1,1,1,1,1;wf,19,7,1;}
e2=energy
de=(e2-e1)*toev  ! Delta E = -0.075 eV