[molpro-user] Number of Active Orbitals

Daniel Brue brue at nhn.ou.edu
Sat Jan 5 03:23:52 GMT 2008

Dear Molpro users,
I am trying to compile molpro 2006.1 from source using the Intel Fortran
compiler v10 on a Dell precision with dual Xeon 32 bit processors and
using Intel MKL libraries v9. I am trying to compile molpro to run with
32 active orbitals for mcscf calculations.

Other instances of this question arising in the mailing list have said
that this was not possible for 32 bit processors, however, we were able
to compile molpro 2002.6 to run with 32 active orbitals and used this
successfully for some years.

Is it possible to get 32 active orbitals with the 2006 version of
molpro? And if not, what is the limitation? If it can be done, how does
one compile it to make this work?

Running the configure script with the -i8 option appears to ignore the
option and the -i8 flag is not used in compiling.

Thanks for any help that anyone can offer.


Daniel Brue
Homer L. Dodge Dept. of Physics and Astronomy
University of Oklahoma
440 W. Brooks St.
Norman, OK 73019
brue at nhn.ou.edu

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