Posted by Valera on August 30, 2007 at 23:07:55:
In Reply to: Re: strange err in RASSCF posted by Mariusz Radon on August 30, 2007 at 13:50:59:
TypeIndex is a stable, but still an experimental option (mainly made for coming soon GUI).
To use it in "100% predictable way" - use this option only for "orbital sorting".
Else, if you change some, say, Inactive orbital to Active - it might be "a conflict" between number of orbitals in INPORB and in your input!
OR, you can completely skip old-fashion way to set up an input for RASSCF:
use CHARGE instead of Nactel, do not use INACTIVE/RAS2 input, and have a correct TYPEINDEX (you can use 'molcas gv' (our GUI prototype) to mark the orbital types, instead of editing INPORB manually).
The corresponding tutorial is coming soon.. But all features I described are already in the manual :)