[molpro-user] the error in the do loop

[Manhui Wang]

It seems to work fine for me with molpro 2009.1 (patch level 31). Which
version of Molpro are you using?

qyf_jh wrote:
> dear molpro users:
> I try to use the "do loop" to get the potential energy surface, but it
> puzzled me.
> when I set the i=1,120, I will get the right outcome. But I set the
> i=1,150.it will be end with the error:
>  ? Error
>  ? MXDEL
>  ? The problem occurs in AUGI
>  
> Maybe, the C-P bond has broken when the i=130, C-P bond length=2.6, and
> the molecular symmtry has been changed!
>  
> Who can do me a faver? Please!
> PS:here is my input file and output file!
> ang
> C1
> C2,C1,1.283
> P,C2,r,C1,180
> end
> r=1.30
> hf
> do i=1,150
> casscf
> ecas(i)=energy
> rasc(i)=r
> emrci(i)=energy
> emrda(i)=energd
> r=r+0.01
> end do
>  
> The error:
>  ?WARNING, ROTATION 2.2 -  3.2  D1E= 0.136D-08  D2E= 0.191D-08
> ELIMINATED DUE TO SMALL DERIVATIVES
>    1   35    7    0   -2309.72914750   -2309.72916903   -0.00002154   
> 0.00733804 0.00000319 0.00000000  0.45D-02      0.27
>  ? Error
>  ? MXDEL
>  ? The problem occurs in AUGI
> 
> 
> 
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-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637