10.11 Linear-Scaling Computation of Electric Properties

10.11.3 Examples

(June 30, 2021)

Example 10.31  HF/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

View output