Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
ISPIN filter for doublet states
I have read on the forum that it is possible to improve the convergence of SA-MCSCF using ISPIN keyword to generate a better selection of initial states (for ALDET method).
ISPIN=0 filters all odd spin numbers and ISPIN=1
filters all even spin numbers.
What about doublet states? Is is possible to improve the initial
guess for doublets?
Wed May 15 '13 5:05pm
This message read 908 times