Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
its well known that UHF wave function suffers from spin contamination. Thus one can consider ROHF wave function. However it suffers from convergence problem. So my query is, is there any option to remove the spin contamination from UHF wave function prior to natural orbital calculation. Gaussian has this option.
Mon Jan 19 '15 11:53am
This message read 373 times