Is it possible to overcome the restriction to 32 active orbitals?

Philipp Spuhler spuhler at
Thu Feb 14 12:10:38 GMT 2002


I tried to run a MRCI calculation with 42 active orbitals on a machine
which allows to use 64 bit integers, but the limit is obviously 32
active orbitals. I would like to know if it is possible to overcome this
restriction by configuring the program appropriately during the
compilation or if this limit is given by  the 64bit architecture of the
hardware and therefore cannot be exceeded. (According to the user's
manual there is a restriction on 32 bit machines which is 16 active
orbitals. So it seems to be a similar situation!?)

Does anybody have an idea??

Thank you!


-------------- next part --------------
A non-text attachment was scrubbed...
Name: spuhler.vcf
Type: text/x-vcard
Size: 304 bytes
Desc: Card for Philipp Spuhler
URL: <>

More information about the Molpro-user mailing list