[molpro-user] The limitation of SOC calculation?

[Matt Thompson]

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
-- 
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   Matt Thompson -- http://ucsub.colorado.edu/~thompsma/
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