[molpro-user] DMA Analysis

[Peter Knowles]

This is now fixed in version 2006.1 with patch dma_nuclear.
Peter

On 23 Jan 2007, at 16:59, Peter Knowles wrote:

> 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
>
>

--
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