two component DFT calcaulation

[lihb734]

Recently,  I am using a demo version of TM to test two component calculation on transiton metal complex, bue I come across this problem as follows:
"Two-component calculation only with closedshell shift!"
Please switch to closedshell shift!
 ridft ended abnormally
So, what I should do to solve this problem. Thank you in advance for giving any suggestion. Please give me a example.

[mpjohans]

You should edit your control file, specifically the $scforbitalshift keyword. You might have something like this presently:

Code: [Select]

$scforbitalshift  automatic=.1
Change that to "closedshell shift" with:

Code: [Select]

$scforbitalshift  closedshell=.1
Have a nice day,
    Mikael J.