[molpro-user] Error in SCF (dsyevd failure)

[Peter Knowles]

This arises from a bug in the code, which has now been fixed - thank you for reporting it. The fix is available in the 'nightly build' of version 2012.1, and will in due course appear in officially tagged tarballs, and in binaries.
Peter
> On 13 Jan 2015, at 15:27, Ouyang Fengcong John <john.ouyang at u.nus.edu> wrote:
> 
> Dear Molpro Users,
> 
> I am running HF calculations on water clusters with the presence of dummy atoms and the SCF program just crashes with the following error:
> 
>  ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   ORB.
>     1      0.000D+00      0.000D+00       -76.00559895     77.730090   -1.04839    0.12985   -0.28672    0    start
>     2      0.000D+00      0.733D-02       -76.03190302     74.280063   -0.64024    0.07957   -0.17535    1    diag
>  dsyevd failed, info=       206
> 
>  If this happens in HF/KS, set HF option dsyevd=0.
> 
>  The default value for HF can be changed in hfopt.registry.
> 
>  If this happens elsewhere, set gparam,dsyevd=0.
> 
>  The global default value can be changed in common.F.
>  ? Error
>  ? dsyevd failure
>  ? The problem occurs in diag2
> 
> 
> I have tried setting dsyevd=0 in both SCF and gparam but it does not resolve the problem. 
> I have also attached the input file for your reference.
> 
> ***, water                                                                      
> MEMORY,100,M                                                                          
> 
> GEOMETRY={
> 12
> water
>  O       2.98672748     -1.74999213     -1.53386319
>  H       2.42224336     -2.40248156     -1.91660845
>  H       2.47200847     -0.96369874     -1.44619536
>  O      -1.89167953      3.26841187      2.98635650
>  H      -1.88890386      2.34728956      3.19227934
>  H      -2.41837478      3.37121892      2.20988917
>  O       0.51658607      3.96277165      2.33908081
>  H      -0.35734880      3.83061814      2.67021775
>  H       0.95181942      4.54078579      2.94517493
>  O       3.40350318      1.89189637     -3.36418319
>  H       4.01028299      1.17353439     -3.28261614
>  H       3.31268454      2.26931143     -2.50384140
> }
>  
> BASIS,AVDZ                                                                      
>                                                                                 
>  
> DUMMY, 4, 5, 6, 7, 8, 9,10,11,12
> {HF,ENERGY=1.d-10,ACCU=12};
> MP2;
> 
> Many thanks in advance.
> 
> Regards,
> John Ouyang
> PhD Student, Chemistry
> National University of Singapore
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29 208 79182
Email: KnowlesPJ at Cardiff.ac.uk 

Yr Athro Peter J. Knowles
Yr Ysgol Cemeg, Prifysgol Caerdydd,
Prif Adeilad, Plas y Parc
Caerdydd CF10 3AT, DU
Ffôn: +44 2920 879182
Ebost: KnowlesPJ at Caerdydd.ac.uk
Ysgrifennwch ataf yn Gymraeg neu Saesneg