problems with fci

[molpro-support at tc.bham.ac.uk]

On Date: Sat, 8 Jan 2000 14:00:31 +0200 (EET) Jussi Eloranta <eloranta at matrix.chem.jyu.fi> wrote:

> 
> 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