Posted by Per Ake Malmqvist on October 30, 2007 at 14:51:11:
In Reply to: Max number of SO states handled by RASSI posted by Ungur Liviu on October 29, 2007 at 10:06:41:
: Does anyone know what is the maximum number of spin-orbit states that can be mixed by RASSI program in MOLCAS.7.0? I tried to mix 442 spin-orbit states and it works, but a bigger calculation including 770 spin-orbit states fails.
: Is it possible to change a bit the source code in order to overpass this problem? If it is quite simple, could you, please, describe briefly what should be done?
: Thank you in advance!
: Ungur Liviu
The maximum number of spin-free states is presently 200, and is determined by a parameter
(i.e., a named constant) called MXSTAT in the file src/rassi/cntrl.inc which you can change. Recompile after change.
The max number of spin-orbit states is not fixed, but depends on the available memory.
If you could not use 770 spin-orbit states, was there an error message?
Per Ake