News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

25 Posts
24 Topics

Last post by uwe
in Turbomole 6.6 released
on July 02, 2014, 09:09:10 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.

26 Posts
12 Topics

Last post by jitmukherjeechem
in problem in installation
on May 14, 2012, 06:04:31 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.

180 Posts
64 Topics

Last post by Xiaoyan
in Re: parallel run problem...
on November 11, 2014, 09:38:24 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.

175 Posts
63 Topics

Last post by Arnim
in Re: heavy atoms without ...
on October 07, 2014, 04:31:31 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.

224 Posts
77 Topics

Last post by inozerox
in periodic boundary condit...
on September 24, 2014, 08:26:54 pm

No New Posts Statpt

Questions, problems, suggestions concerning the Statpt module.

74 Posts
21 Topics

Last post by Hauke
in Re: TS optimization
on September 10, 2014, 11:38:36 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.

264 Posts
94 Topics

Last post by surajit
in Re: problem in ridft
on November 20, 2014, 12:27:49 pm

No New Posts Escf and Egrad

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

151 Posts
58 Topics

Last post by tmartin
in Re: total dipole moment ...
on October 10, 2014, 11:25:12 am

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.

329 Posts
102 Topics

Last post by Arnim
in Re: Dipole moment of Exc...
on September 02, 2014, 09:56:14 am

No New Posts Mpgrad and Rimp2

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

70 Posts
20 Topics

Last post by antti_karttunen
in Re: jobex vs jobex -leve...
on May 10, 2013, 07:55:15 pm

No New Posts Aoforce and Numforce

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

258 Posts
74 Topics

Last post by antti_karttunen
in Re: aoforce with cosmo s...
on November 23, 2014, 05:33:52 pm

No New Posts Mpshift

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

31 Posts
8 Topics

Last post by Dr_Nick
in Re: mpshift+ECP
on January 28, 2014, 11:18:30 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.

185 Posts
64 Topics

Last post by acapobia
in Re: Mulliken spin densit...
on February 11, 2014, 10:32:32 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.

89 Posts
32 Topics

Last post by mario8eren
in Re: problems with SCF en...
on October 02, 2014, 12:09:56 pm

TmoleX - Graphical User Interface

No New Posts Installation problems

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

4 Posts
2 Topics

Last post by Arnim
in Re: TmoleX Client 3.1 (M...
on May 12, 2011, 03:02:39 pm

No New Posts TmoleX - general topics

Everything but installation problems with TmoleX

45 Posts
15 Topics

Last post by Nohe
in Data processing with Tmo...
on December 18, 2014, 11:13:13 am

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

50 Posts
16 Topics

Last post by zhangtian11
in Welcome to Beijing for t...
on September 26, 2014, 02:55:02 pm

No New Posts Miscellaneous

All questions that do not fit into the above categories.

179 Posts
66 Topics

Last post by mario8eren
in Parallelization of jobbs...
on October 12, 2014, 10:08:34 am

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