[molpro-user] DMA Analysis

[Ryan Phillip Anthony Bettens]

Dear Users,

I just tried running sucrose with the input file given below.  The scf
works fine with the energy precisely the same as gaussian's.  However,
upon performing the DMA the calculation apparently goes haywire with the
following total monopole:

 Total multipoles referred to origin at x =   0.000000,  y =
0.000000,  z =    0.000000

                    Q00  = -15.000000

Any ideas what the issue is?  I'm currently using Version 2002.6.

Regards,
Ryan P. A. Bettens


***,SUCR08 full calc

basis=6-31g
geomtyp=xyz
geometry={
45
  SUCR08 full calc and dma check
O,-0.331437  ,-0.780549  , 0.135286
O, 1.425250  ,-2.737589  ,-0.845246
O, 3.833323  ,-1.862313  , 0.498472
O, 3.641991  , 0.756397  , 1.687921
O, 0.995171  , 0.904417  ,-0.783875
O, 2.813408  , 2.976845  ,-0.982912
O,-1.240220  ,-3.361077  ,-0.316447
O,-2.021953  , 0.047168  ,-1.258941
O,-2.196647  ,-1.355764  , 2.062374
O,-4.136603  , 1.012707  , 1.459860
O,-1.140592  , 2.740631  ,-0.322082
C, 0.615349  ,-0.456361  ,-0.886269
C, 1.846886  ,-1.353188  ,-0.792281
C, 2.632129  ,-1.106294  , 0.469514
C, 3.013472  , 0.371952  , 0.483488
C, 1.774861  , 1.248006  , 0.385455
C, 2.126199  , 2.732010  , 0.234710
C,-1.766387  ,-2.288465  ,-1.088995
C,-1.656731  ,-0.966824  ,-0.348205
C,-2.628372  ,-0.808377  , 0.838507
C,-2.887417  , 0.692791  , 0.845946
C,-2.871284  , 1.045574  ,-0.630317
C,-2.382011  , 2.418006  ,-0.966724
H, 1.420619  ,-3.056013  ,-1.775209
H, 3.662676  ,-2.723986  , 0.939686
H, 4.340457  , 0.121468  , 1.962313
H, 2.174759  , 3.060896  ,-1.725490
H,-0.273527  ,-3.194694  ,-0.252680
H,-1.403753  ,-0.818883  , 2.284437
H,-3.924301  , 1.820973  , 1.977521
H,-0.413684  , 2.110806  ,-0.525490
H, 0.135279  ,-0.515759  ,-1.855207
H, 2.499787  ,-1.152234  ,-1.632665
H, 2.026372  ,-1.309454  , 1.343943
H, 3.725118  , 0.527003  ,-0.318024
H, 1.133163  , 1.128150  , 1.249637
H, 2.665510  , 2.993483  , 1.136714
H, 1.224175  , 3.326198  , 0.313887
H,-2.826940  ,-2.450599  ,-1.236788
H,-1.294208  ,-2.227011  ,-2.061596
H,-3.551148  ,-1.306727  , 0.568366
H,-2.064706  , 1.138548  , 1.391388
H,-3.885648  , 0.940737  ,-0.994941
H,-2.281301  , 2.527017  ,-2.039465
H,-3.122385  , 3.160131  ,-0.694587
}
hf
wf,182,1,0

Dma




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