Generating orbital files with TURBOMOLE

Morberticus

Hi,

This question might be a little too specific, but does anyone know how (or where I might find literature) to generate basis set files used by the program TURBOMOLE. I am attempting to fit simple gaussian orbitals to dummy atoms but no luck so far.

Thanks

alxm

No problem. (Although I'm not sure if you want to read them or write them?) The format looks like this (example is the 6-31G basis for carbon)

Code:

$basis
*
c   6-31G
*
    6  s
   3047.5249000              0.0018347        
    457.3695100              0.0140373        
    103.9486900              0.0688426        
     29.2101550              0.2321844        
      9.2866630              0.4679413        
      3.1639270              0.3623120        
    3  s
      7.8682724             -0.1193324        
      1.8812885             -0.1608542        
      0.5442493              1.1434564        
    1  s
      0.1687144              1.0000000        
    3  p
      7.8682724              0.0689991        
      1.8812885              0.3164240        
      0.5442493              0.7443083        
    1  p
      0.1687144              1.0000000        
*
$end

So the syntax here is:

Code:

$basis
*
<element> <basis set name>
*
 <# primitive gaussians> <shell type>
 data
 <# primitive gaussians> <shell type>
 data
*
<element> <basis set name>
*
 <# primitive gaussians> <shell type>
 data
*
$end

And so forth.

So you say how many primitive Gaussians ([tex]de^{-\alpha r^2}[/tex]) your radial function has, and s/p/d/f (and so on) to specify the angle-dependent part. And each line after has the exponent ([tex]\alpha[/tex]) followed by the contraction coefficient ([tex]d[/tex]).
Note that these are unnormalized values. Otherwise it's fairly straightforward.

Morberticus

Many thanks for the help. I have written a simple basis file and turbomole has accepted it.

One last question: I have generated a couple of dummy points using turbomole's define program, and assigned them simple gaussians. It seems to be going ok, until I try and generate molecular orbitals from these dummy atoms. Normally I would do an eht calculation in turbomole's 'occupation number & molecular orbital definition' define menu, but it (rightly) tells me I have no electrons in my 'molecule' and refuses to give me a mos file. I have tried manually inserting electrons using the 'man' option, but am still unable to get molecular orbitals. Is my 'molecule' too unphysical for turbomole? Is there a step I'm missing? I notice the same thing happens when I remove nuclear charge from normal atoms like H2.

Thanks again for the help.

alxm

Well, are you saying you're trying to do a calculation without any nuclear charges anywhere? That won't work; it shouldn't even converge!

What's your goal here?

Morberticus

My goal is essentially to create an electron(s) that are free from any atomic nuclei, but still have a bound state (kind of like a particle in a box). It is unphysical, but I am really only interested in the type of molecular orbitals it generates (No geometry optimisation or anything like that), as it might save me some analytical legwork.

I have generated a hydrogen atom thousands of angstroms away from my dummy atoms, and not given it a basis set, in the hope that this will force the charge onto my dummy atoms. It is horribly contrived but it might work.

alxm

Quote by Morberticus

My goal is essentially to create an electron(s) that are free from any atomic nuclei, but still have a bound state (kind of like a particle in a box). It is unphysical, but I am really only interested in the type of molecular orbitals it generates (No geometry optimisation or anything like that), as it might save me some analytical legwork.

There aren't any molecular orbitals. Those are bound states. Without any potential you have no bound, stationary, states, meaning no solutions to the time-independent Schrödinger equation. (And the time-dependent result would simply be to disperse)

I have generated a hydrogen atom thousands of angstroms away from my dummy atoms, and not given it a basis set, in the hope that this will force the charge onto my dummy atoms. It is horribly contrived but it might work.

I doubt it. The software simply wasn't meant to handle this kind of situation, and it's not always easy to get it to converge for real scenarios.

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Morberticus	Generating orbital files with TURBOMOLE Tweet Hi, This question might be a little too specific, but does anyone know how (or where I might find literature) to generate basis set files used by the program TURBOMOLE. I am attempting to fit simple gaussian orbitals to dummy atoms but no luck so far. Thanks

alxm Recognitions: Science Advisor	Generating orbital files with TURBOMOLE Well, are you saying you're trying to do a calculation without any nuclear charges anywhere? That won't work; it shouldn't even converge! What's your goal here?