[molpro-user] The limitation of SOC calculation?
yangxinzheng at gmail.com
Wed Sep 14 22:18:17 BST 2005
I think it's not the bug you meet before. My Molpro is 2002.6 RPM package
patch level 91. This problem occur when the "NUMBER OF PRIMITIVE AOS" larger
than a number, about 250.
If you feel interest, you can try a SOC calculation with large basis set.
On 9/14/05, Matt Thompson <thompsma at jilau1.colorado.edu> wrote:
> 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
1071 Clayton Ln, Apt. 1406
Austin, TX 78723
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