26.3 NO\(_2\) input for an unrestricted DFT calculation

Main File control

$title
NO2 c2v UKS SVP
$symmetry c2v
$coord    file=coord
$atoms
   basis =def-SVP
$basis    file=basis
$uhfmo_alpha none   file=alpha
$uhfmo_beta none  file=beta
# none : hamilton core guess will be made
# files alpha and beta will be generated by the program
$uhf
$alpha shells
 a1      1-6                                    ( 1 )
 a2      1                                      ( 1 )
 b1      1-4                                    ( 1 )
 b2      1                                      ( 1 )
$beta shells
 a1      1-5                                    ( 1 )
 a2      1                                      ( 1 )
 b1      1-4                                    ( 1 )
 b2      1                                      ( 1 )
$scfiterlimit       30
$scfconv        7
$energy    file=energy
$grad    file=grad
$dft
 functional b-p
 gridsize m3
$end

File coord

$coord
     .00000000000000       .00000000000000     -1.00494155217173      n
    1.85766051386774       .00000000000000       .50247077608587      o
   -1.85766051386774       .00000000000000       .50247077608587      o
$end