problems with fci
molpro-support at tc.bham.ac.uk
molpro-support at tc.bham.ac.uk
Mon Jan 10 10:43:06 GMT 2000
> Dear Sir,
>
> I ran the first test with molpro98.1 and ran into troubles (on linux/redhat
> 6.1 compiled with portland compilers).
>
> The input is:
>
>
> ***,He-He test calculation
>
> r = 1.0 ang;
> geometry={He1;He2,He1,r(i);}
>
> int;
> basis=avdz;
>
> hf;
>
> fci
>
> ---
>
> I get the following error:
>
> ILLEGAL RECORD OFFSETS. FILE= 1 J= 18 NUM(J)= 137511 NUM(J+1)= 137395 LE
> NI= -116
>
> ERROR EXIT
>
> but if I remove the int command then it runs ok. I have been using molpro96.4
> before, should the int keyword be omitted in 98.1?
>
> Best regards,
>
> Jussi Eloranta
> Department of Chemistry
> University of Jyvaskyla
> Finland
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