[molpro-user] Fw: Error ? Record not found ? The problem occurs in readm

[Peter Knowles]

It's difficult to be definitive since you have for some reason edited away your input, but my guess is that you have tried to do an integral-direct ccsd(t) calculation. Unfortunately this is not possible - the calculation of perturbative triples energy contributions requires conventional precomputed integrals.

If you enter the straightforward input that would do such a calculation, for example,
direct;rhf;ccsd(t)
then the program checks at the start and stops with an error. However it is certainly possible to circumvent this with more explicit input commands, and in those circumstances the error message you see (missing information on the file) is what you get.

Peter

On 27 Feb 2012, at 22:18, Vera Cathrine wrote:

> Dear All,
> 
> In a CCSD(T) calculation (attached out file) molpro crashes by issuing this error:
> 
> ? Error
>  ? Record not found
>  ? The problem occurs in readm
> 
> 
> I was thinking that it is the memory problem  and I increased the memory to 7500mw, but still have the same problem. Is my calculation ran out of disk? How can I solve that?
> 
> 
> Thank you in advance.
> Best regards,
> Vera
> 
> 
> 
> 
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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 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html





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