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## page was renamed from ajm/orient/examples/water-moments
## page was renamed from ajmorientexampleswater-moments
#acl +All:read apw185:read,write,delete Known:read All:

Contents

  1. Water : Multipole Moments

Water : Multipole Moments

Basis: daTZ Method: PBE0/AC Code: DALTON and CamCASP

GDMA2 moments 

!  H2O
!  Basis: d-aug-cc-pVTZ

O           0.0000000000    0.0000000000    0.0000000000    Rank  4 Type O
  -0.4006259116
  -0.3787695459   0.0000000000   0.0000000000
   0.1343378619   0.0000000000   0.0000000000   1.5293804290   0.0000000000
   1.2424013185   0.0000000000   0.0000000000  -2.9998811658   0.0000000000
   0.0000000000   0.0000000000
  -3.8134153239   0.0000000000   0.0000000000   5.4138032985   0.0000000000
   0.0000000000   0.0000000000   3.0842018801   0.0000000000

H1         -1.4536519600    0.0000000000   -1.1216873200    Rank  1 Type H
   0.2003129756
   0.0435516253   0.0179186474   0.0000000000

H2          1.4536519600    0.0000000000   -1.1216873200    Rank  1 Type H
   0.2003129756
   0.0435516253  -0.0179186474   0.0000000000

AJMPublic/orient/examples/water-moments (last edited 2021-04-07 11:58:40 by bsw388)