TURBOMOLE Users Forum
Installation and usage of TURBOMOLE => TMOLE Script => Topic started by: willows9803 on January 28, 2008, 08:32:40 PM
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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.
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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
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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
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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