[molpro-user] Compile time limits

Unknown uhlig.frank at googlemail.com
Fri Jan 8 10:00:47 GMT 2010

Dear Molpro users,

I'd like to know if there is any chance that the Molpro code will work
if you skip the check on the hard limits on the number of atoms and
basis functions in the code. Or in another way, it would be interesting
to get some information why there are those limitations (from a
computational point of view).

Thanks in advance,

Frank Uhlig

P.S.: I am relating to the configure script lines:

if [ $NATOM -gt 400 -o $NATOM -lt 10 ] ; then configure_error "Value of
NATOM Out of range: $NATOM"; fi
if [ $NVALENCE -gt 512 -o $NVALENCE -lt 32 ] ; then configure_error 
"Value of NVALENCE Out of range: $NVALENCE"; fi
if [ $NBASIS -lt 200 ] ; then configure_error "Value of NBASIS Out of 
range: $NBASIS"; fi

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