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10.9 Linear-Scaling Computation of Electric Properties

10.9.4 Examples

(November 19, 2024)

Example 10.44  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
   MOPROP              2
   MOPROP_CONV_1ST     8
   MOPROP_MAXITER_1ST  200
   INTEGRAL_SYMMETRY   false
   POINT_GROUP_SYMMETRY false
$end

View output