Contents

  1. Water : WSM L1 polarizabilities

Water : WSM L1 polarizabilities

Method: PBE0/AC daTZ basis CamCASP Axis system: Local. See Water: Local Axes

H2O_daTZ_ref_wt4_L1_static.pol 

# Static polarizabilities

O O
  0.000  0.0000000      0.0000000      0.0000000
  0.000  6.5586589      0.0000000      0.0000000
  0.000  0.0000000      6.6033732      0.0000000
  0.000  0.0000000      0.0000000      6.2713511

H1 H1
  0.000  0.0000000      0.0000000      0.0000000
  0.000  1.3045396      0.0000000      0.0000000
  0.000  0.0000000      2.2630552     0.42434356E-01
  0.000  0.0000000     0.42434356E-01  1.0983324

H2 H2
  0.000  0.0000000      0.0000000      0.0000000
  0.000  1.3045396      0.0000000      0.0000000
  0.000  0.0000000      2.2630552     0.42434356E-01
  0.000  0.0000000     0.42434356E-01  1.0983324

AJMPublic/orient/examples/water-WSML1-pol (last edited 2021-03-31 15:21:49 by bsw388)