Unknown command or directive error

[Malathe Khalil]

Greetings Molpro users,

I am having an error when running CI calculations. The input and the output files are attached. Can someone please advise?

Thanks

Malathe

[Peterson, Kirk]

Dear Malathe,

 

the occ, closed, wf, etc. directives are part of the CI program.  So where you have:

 

{ci,NOCHECK;

maxiter,50,1000;}

{occ,8,2,2,0;

closed,4,0,0,0;

core,4,0,0,0;

pspace,0.4;}

wf,14,1,0;state,2;option,nstati=4;

 

change to:

 

{ci,NOCHECK;

maxiter,50,1000;

occ,8,2,2,0;

closed,4,0,0,0;

core,4,0,0,0;

pspace,0.4;

wf,14,1,0;state,2;option,nstati=4}

 

regards,

 

-Kirk

 

PS - note that a semicolon and a line break are equivalent, so one doesn't need all the semicolons at the end of the lines above.

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