11.12 Linear-Scaling Computation of Electric Properties

11.12.3 Examples

Example 11.22  ωB97X-D/def2-SVPD static polarizability calculation for water cation, computed analytically using the MOProp module

$molecule
1 2
O  0.003  1.517  0.000
H  0.913  1.819  0.000
H  0.081  0.555  0.000
$end

$rem
   method              hf
   basis               def2-svpd
   scf_convergence     11
   thresh              14
   symmetry            false
   sym_ignore          true
   moprop              2
   moprop_conv_1st     8
   moprop_maxiter_1st  200
$end