[molpro-user] The limitation of SOC calculation?
thompsma at jilau1.Colorado.EDU
Wed Sep 14 21:20:50 BST 2005
On Wed, 2005-09-14 at 14:53 -0500, Xinzheng Yang wrote:
> Dear Molpro users,
> When I perform a spin-orbit coupling calculations with a large basis
> set, I always meet this problem:
> ?WARNING: TOO HIGH ADDRESS IN CORLSI: LT= 126481559 IBASE=
> 126261521 LTOP= 126372191 MEMSTACK= 326261521
> SYMMETRIES OF SO OPERATORS: 3 2 4
> But this calculation can be done with a smaller basis set.
> My Molpro is a 32-bit version. Does this problem can be solved by
> using a 64-bit version?
This sounds suspiciously like a bug I filed a couple years ago (couldn't
do SO with a Sadlej basis) that got fixed Oct. '04.
Assuming you run 2002.6, you should check to see if you have applied the
lsint patch, which is around patchlevel 70 or so. If you use the RPMs
Molpro provides, they have all been patched above this, so they are
good. If not, use patcher and a make should fix it.
The mayfly lives only one day, and sometimes it rains. - Geo. Carlin
Matt Thompson -- http://ucsub.colorado.edu/~thompsma/
440 UCB, Boulder, CO 80309-0440
JILA A510, 303-492-4662
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