EHT for copper

[agnesst]

Hi,

I would like to ask why sometimes, when going through define, (if you have copper in your system), in  OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU, after choosing 'eht', Turbomole is asking two questions?

"1)

PROVIDING EHT AOS FOR THE FOLLOWING SET OF ATOMS :
     1 cu           2 cu

 FOUND   2 SUITED DEFINITIONS OF ATOMIC ORBITALS FOR cu :

 2D(DZ)   basis=cu DZ.2D
 2S(DZ)   basis=cu DZ

 2D(DZ) :
 DO YOU WANT THESE ?   DEFAULT=y  REPEAT=&

2) DO YOU WANT THE DEFAULT PARAMETERS FOR THE EXTENDED HUECKEL CALCULATION ?
 DEFAULT=y   HELP=?"

And sometimes it is only one question.

"DO YOU WANT THE DEFAULT PARAMETERS FOR THE EXTENDED HUECKEL CALCULATION ?
 DEFAULT=y   HELP=?"

In this situation it is hard for me to prepare defining script for my molecules. Randomly asking one or two questions it influences my system by changing charge and multiplicity...

To help myself I commented  '2S(DZ)   basis=cu DZ' in cu file in TurboMole basen directory.

But why this problem appears? And what could be a proper solution for that?

Thanks!

[uwe]

Hi,

two options:

• tell define that you want to run in non-interactive mode to avoid such kind of queries by adding $tmole to the control file (or start from a control file which just contains $tmole and $end). Another keyword which does the same job is $runbatch.
  This works for all Turbomole versions not older than 10 years.
  
  
• use the latest version of Turbomole, V7.5, and prepare a simple input file without invoking define. The control file just has to contain a very small number of keywords which do not depend on the coordinates and elements, then start directly the job you want to run (e.g. jobex).

Regards,
Uwe

[agnesst]

Thank you!

Adding control file with these two lines:
$tmole
$end

helped.

But what is the reason of this problem for copper?

[uwe]

Hi,

there can be more than one set of atomic orbitals that can be used as input for the Hückel step. If more than one definition is stored in the basis set library, define asks which one to use.

Regards,

Uwe