TURBOMOLE Users Forum

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

Title: t2x problems..
Post by: willows9803 on January 28, 2008, 08:32:40 PM
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.
Title: Re: t2x problems..
Post by: uwe on January 28, 2008, 09:49:11 PM
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
Title: Re: t2x problems..
Post by: wiking on February 26, 2008, 06:36:46 PM
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
Title: Re: t2x problems..
Post by: Arnim on March 06, 2008, 03:28:40 PM
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