Author Topic: optimizing molecules containing heavy elements (like I, Sn, Au etc ) without ECP  (Read 740 times)

mwbtm

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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 !

 ========================
  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

gunnar.schmitz

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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