[molpro-user] DMA Analysis

[Peter Knowles]

This looks like a bug in the DMA code with the effect that it ignores  
the nuclear charge in the output Q00 for all atoms after the 30th.  
The numbers that are wrong in the output as a result are those Q00,  
and all ranks of the total multipoles printed at the end.  We have a  
provisional fix, but want to be sure of avoiding unknown side effects  
before distributing it.
Peter
On 23 Jan 2007, at 10:19, Ryan Phillip Anthony Bettens wrote:

> 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
>
>
>
>

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy/ 
staff/knowles.html