MCSCF error "initial guess has wrong spin/symmetry"

From NWChem

Viewed 1326 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 1
I am using version 6.1.1.

MCSCF method was used to calculate the grand state energy of a system with two atoms of manganese.

The calculation succeeded for all multiplicities below 11, but for multiplicity 11 exits with the error:

                detci: initial guess has wrong spin/symmetry        0

What could be the possible solution of the problem?
And why this error occurs only for this value of multiplicity?
Edited On 10:15:26 AM PST - Fri, Feb 27th 2015 by Akaranov


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC