News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

28 Posts
27 Topics

Last post by uwe
in Turbomole 7.0.1 released
on October 02, 2015, 03:17:12 pm

General FAQ

No New Posts General FAQ

This FAQ may help with some of the more quirky features of the program package.

16 Posts
16 Topics

Last post by uwe
in DFT-D3 settings compared...
on October 18, 2011, 10:12:18 am

Installation and usage of TURBOMOLE

No New Posts Installing the Program

All problems, suggestions, and issues with TURBOMOLE installation.

29 Posts
13 Topics

Last post by mamun006
in Re: How to use M06-2X fu...
on June 11, 2015, 05:19:46 pm

No New Posts Sequential Runs

All problems, suggestions, and issues with TURBOMOLE running on single processor machines.

13 Posts
4 Topics

Last post by uwe
in Re: problem with point_c...
on December 11, 2013, 03:00:02 pm

No New Posts Parallel Runs

All problems, suggestions, and issues with TURBOMOLE running on parallel architectures.

184 Posts
66 Topics

Last post by christof.haettig
in Re: Overall Speed-Up usi...
on October 01, 2015, 10:43:54 am

No New Posts TMOLE Script

All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.

35 Posts
15 Topics

Last post by uwe
in Re: PES scans while keep...
on December 17, 2013, 09:03:01 pm

TURBOMOLE Modules

No New Posts Define

Questions, problems, suggestions concerning the Define module.

191 Posts
68 Topics

Last post by yuniawan
in Re: eht for ion Rb
on November 02, 2015, 02:24:45 pm

No New Posts Jobex: Structure Optimization and Molecular Dynamics

Questions, problems, suggestions concerning structure optimizations and ab Initio molecular dynamics using the Jobex script.

240 Posts
83 Topics

Last post by Arnim
in Re: Can we optimize the ...
on February 09, 2016, 09:36:09 am

No New Posts Statpt

Questions, problems, suggestions concerning the Statpt module.

88 Posts
25 Topics

Last post by eedler
in Re: asterisks in definit...
on October 12, 2015, 01:22:25 pm

No New Posts Relax

Questions, problems, suggestions concerning the Relax module.

40 Posts
8 Topics

Last post by janwahl
in Re: Geometry optimizatio...
on September 14, 2011, 11:51:06 am

No New Posts Ridft, Rdgrad, Dscf, Grad

Questions, problems, suggestions concerning Hartree-Fock and DFT calculations using the Ridft, Rdgrad, Dscf, and Grad modules.

275 Posts
99 Topics

Last post by uwe
in Re: RDGRAD ended abnorma...
on November 10, 2015, 10:54:13 am

No New Posts Riper

Questions, problems, suggestions concerning molecular and periodic DFT calculations using the Riper module.

7 Posts
2 Topics

Last post by turbomaster
in Re: How to define the ce...
on February 13, 2016, 12:38:05 am

No New Posts Escf and Egrad

Questions, problems, suggestions concerning Hartree-Fock and DFT response calculations: stability, dynamic response properties, and excited states

164 Posts
63 Topics

Last post by christof.haettig
in Re: Transition moments b...
on November 20, 2015, 03:52:19 pm

No New Posts Rirpa

Questions, problems, suggestions concerning the Rirpa module.

1 Posts
1 Topics

Last post by jeb
in Effective Core Potential...
on April 20, 2013, 07:37:55 pm

No New Posts Ricc2

Questions, problems, suggestions concerning second-order approximate coupled-cluster (CC2) calculations using the Ricc2 module.

383 Posts
114 Topics

Last post by gilles
in Re: osc strenght calcula...
on February 11, 2016, 02:24:54 pm

No New Posts ccsdf12

Questions, problems and suggestions concerning the CCSD(F12) and CCSD(F12)(T) code

0 Posts
0 Topics

No New Posts pnoccsd

Question, problems and suggestions concerning the PNO-MP and PNO-CC code

0 Posts
0 Topics

No New Posts Mpgrad and Rimp2

Questions, problems, suggestions concerning second-order Møller-Plesset perturbation theory calculations using Mpgrad and Rimp2 modules.

72 Posts
20 Topics

Last post by christof.haettig
in Re: RIMP2-wavefunction
on September 25, 2015, 07:52:51 pm

No New Posts Aoforce and Numforce

Questions, problems, suggestions concerning calculations of vibrational frequencies and infrared spectra using the Aoforce and Numforce modules.

315 Posts
84 Topics

Last post by Glxblt76
in Re: ridft: "data group $...
on January 22, 2016, 11:38:43 am

No New Posts Mpshift

Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.

33 Posts
9 Topics

Last post by christof.haettig
in Re: Supported functional...
on October 01, 2015, 11:04:46 am

No New Posts Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools

Questions, problems, suggestions concerning molecular properties, wavefunction analysis, and interfaces to visualization tools.

190 Posts
66 Topics

Last post by CharlesG
in Re: aoforce2g98: visuali...
on October 14, 2015, 10:47:38 am

No New Posts MoleControl

Questions, problems, suggestions concerning MoleControl which runs and controls Turbomole jobs using Python scripts.

0 Posts
0 Topics

No New Posts Treatment of Solvation Effects with COSMO

Questions, problems, suggestions concerning treatment of solvation effects with COSMO.

106 Posts
37 Topics

Last post by diedenho
in Re: meaning and default ...
on February 01, 2016, 10:45:14 am

TmoleX - Graphical User Interface

No New Posts Installation problems

Board to describe and discuss problems during installation of TmoleX on Linux and Windows systems

6 Posts
3 Topics

Last post by pski
in Re: TmoleX visualization...
on March 24, 2015, 11:13:58 pm

No New Posts TmoleX - general topics

Everything but installation problems with TmoleX

50 Posts
17 Topics

Last post by christof.haettig
in Re: Data processing with...
on October 01, 2015, 11:09:05 am

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

51 Posts
16 Topics

Last post by Christopher Rowley
in Re: CHARMM-TURBOMOLE Ann...
on August 13, 2015, 01:11:11 pm

No New Posts Miscellaneous

All questions that do not fit into the above categories.

214 Posts
78 Topics

Last post by Wilberth Narvaez
in Predict XRD pattern
on February 08, 2016, 06:33:29 pm

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TURBOMOLE Users Forum - Info Center

Recent Posts Recent Posts

Re: How to define the cells information in Define? by turbomaster (Riper)
February 13, 2016, 12:38:05 am
How to define the cells information in Define? by harold.lozano (Riper)
February 11, 2016, 03:41:23 pm

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