Installation and usage of TURBOMOLE > TMOLE Script

t2x problems..

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willows9803:
Hi guys,

As a newuser of TURBOMOLE, I really need help. I try to convert the coord data to .xyz file using the script t2x.

However, when I type: t2x >new.xyz, I will get the error msg: /home/../scripts/t2x[67]: sdg: not found.

When I type: t2x -c >new.xyz, I will get: Sorry, there is no coord- or control-file! But I swear I have both files in the current directory.

Could anyone tell me what's wrong here?

Thanks.

uwe:
Hi,

sounds like installation problems. Set TURBODIR and extend the PATH to $TURBODIR/scripts and $TURBODIR/bin/`sysname` as described in the manual or in the README file in your Turbomole installation directory.

Regards,

Uwe

wiking:
Hi!
Try: t2x coord>new.xyz

I have diferent problem...when I use t2x>optimized.xyz after ground state optimization I don't have problem at all...but after excited state optimization I don't have energy in optimized.xyz file (energy is 0.0000 everywhere). Is it possible to get energy into my .xyz file for my excited state? (I know I can write a script:)...but maybe t2x could do that for me?)

Thanks in advance!

Marcin

Arnim:
Hi,

good suggestion! We extended the t2x script a bit to take care of it.
You can download it at:
http://www.cosmologic.de/QuantumChemistry/ftpServer.html

Best,
Arnim

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