TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: mwbtm on February 05, 2017, 10:41:13 PM
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Hi,
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:
Hi,
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,
Arnim
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 !
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internal module stack:
------------------------
molinp
========================
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.
Best Regards,
Wasif
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Dear Wasif,
can you also post your input files: control, basis, coord etc. (best to a cpc to a new folder and tar it)? Then it might be a bit easier to help you. If you are not allow to post your coordinate file due to some non-disclosure agreement maybe something different which reproduces the error.
Best wishes,
Gunnar