Author Topic: t2x problems..  (Read 8084 times)

willows9803

  • Newbie
  • *
  • Posts: 9
  • Karma: +0/-0
t2x problems..
« 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.

uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 425
  • Karma: +0/-0
Re: t2x problems..
« Reply #1 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

wiking

  • Newbie
  • *
  • Posts: 4
  • Karma: +0/-0
Re: t2x problems..
« Reply #2 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

Arnim

  • Developers
  • Sr. Member
  • *
  • Posts: 224
  • Karma: +0/-0
Re: t2x problems..
« Reply #3 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