[molpro-user] The limitation of SOC calculation?

[Xinzheng Yang]

I think it's not the bug you meet before. My Molpro is 2002.6 RPM package 
with 
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.
 Thank you.
 Xinzheng
  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.
> 
> HTH,
> Matt
> --
> 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
> 
> 


-- 
Xinzheng Yang
1071 Clayton Ln, Apt. 1406
Austin, TX 78723
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