[molpro-user] 32 active orbitals issue

[Hans-Joachim Werner]

Dear Evgeniy,
in rs2 and the old mrci program the total number of correlated (active + inactive) orbitals is limited
to 32. In rs2c and the new mrcic program the max. number of active orbitals is 32, the number of inactive
orbitals is basically unlimited (configurable).
Best regards
Joachim Werner

-- 
Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de




Am 12.02.2013 um 18:45 schrieb Evgeniy Gromov <Evgeniy.Gromov at pci.uni-heidelberg.de>:

> Dear Developers and Users of Molpro,
> 
> I wonder if the latest molpro version (2012.1) is completely "free"
> from the restriction for the number of active orbitals (32 in the case
> of 64-bit machines) or this restriction still persists for some
> methods? In particular I am interested in CASPT2. RS2 stopped with
> the error message:
> TOO MANY ACTIVE ORBITALS:123 THIS VERSION ALLOWS 32
> 
> RS2C however crashed with some unclear diagnostic:
> 
> Ipointer.ne.IlenH in BuildHD1d   2   0
> 
> 
> (In all calculations the number of "active" orbitals is larger than 32.)
> 
> I wonder if someone knows about (can comment on) this issue.
> Many thanks!
> 
> Best regards,
> Evgeniy
> 
> -- 
> _______________________________________
> Dr. Evgeniy Gromov
> Theoretische Chemie
> Physikalisch-Chemisches Institut
> Im Neuenheimer Feld 229
> D-69120 Heidelberg
> Germany
> 
> Telefon: +49/(0)6221/545263
> Fax: +49/(0)6221/545221
> E-mail: evgeniy at pci.uni-heidelberg.de
> _______________________________________
> 
> 
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