TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: lihb734 on July 26, 2009, 11:14:30 AM

Title: two component DFT calcaulation
Post by: lihb734 on July 26, 2009, 11:14:30 AM

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.

Title: Re: two component DFT calcaulation
Post by: mpjohans on August 02, 2009, 01:09:26 PM

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.