[molpro-user] Number of Active Orbitals

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Thu Jan 31 08:42:23 GMT 2008

configure -i8
should just work, certainly with the Intel compiler.

On 5 Jan 2008, at 03:23, Daniel Brue wrote:

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

Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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