I want to optimize molecule containing iodine atoms with out ecp (without considering scalar relativistic effects). I want to use full basis set TZP-DKH for iodine atoms. From previous posts I found this information:
you can try to find an all electron basis set here:https://bse.pnl.gov/bse/portal
Download it in Turbomole format and copy it in basis.
Remove the $ecp from control and ecp in $atoms. (In older version remove also $rundimensions)
Then run hcore and start dscf. (For ridft you would have to create an appropriate auxbasis first)
That should do the trick,
I tried this trick but it didn't work for me. And my job was crashed with following error in job.last
ERROR IN JOB.LAST
W A R N I N G : MISSING BASIS SET SPECIFICATIONS
FOR 1 ATOMS IN $atoms !
BE SURE TO ADD THE MISSING SPECIFICATIONS !
internal module stack:
fatal error in molinp.
dscf ended abnormally
dscf step ended abnormally
next step = dscf
Can any one here help me. I am new at this forum.