Hi, I was using BR89 exchange with B94 correlation for the Ne atom, but my homo and lumo energies seem to be very underestimated. Here is the script :
$comment
Ne
$end
$molecule
0 1
Ne 0 0 0
$end
$rem
JOBTYPE SP
EXCHANGE BR89
CORRELATION B94
BASIS def2-tzvpp
THRESH 14
PRINT_INPUT TRUE
INCDFT FALSE
!XC_GRID 1
point_group_symmetry false
integral_symmetry false
SCF_CONVERGENCE 7
MAX_SCF_CYCLES 900
$end