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2219 Posts in 791 Topics by 574 Members
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+  TURBOMOLE Users Forum Members: 574  •  Posts: 2219  •  Topics: 791
News and Announcements
No New Posts News and Announcements
All news and announcements concerning the TURBOMOLE program.
24 Posts in
23 Topics
Last post on June 12, 2013, 09:08:30 AM
in Turbomole 6.5 released by uwe

General FAQ
No New Posts General FAQ
This FAQ may help with some of the more quirky features of the program package.
16 Posts in
16 Topics
Last post on October 18, 2011, 09:12:18 AM
in DFT-D3 settings compared... by uwe

Installation and usage of TURBOMOLE
No New Posts Installing the Program
All problems, suggestions, and issues with TURBOMOLE installation.
26 Posts in
12 Topics
Last post on May 14, 2012, 05:04:31 PM
in problem in installation by jitmukherjeechem
No New Posts Sequential Runs
All problems, suggestions, and issues with TURBOMOLE running on single processor machines.
11 Posts in
3 Topics
Last post on August 06, 2010, 07:51:27 PM
in Re: Dear TURBOMOLE suppo... by uwe
No New Posts Parallel Runs
All problems, suggestions, and issues with TURBOMOLE running on parallel architectures.
164 Posts in
59 Topics
Last post on April 15, 2013, 11:28:42 AM
in Re: parallel geometry op... by Turboooo
No New Posts TMOLE Script
All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.
33 Posts in
15 Topics
Last post on May 11, 2013, 07:44:44 PM
in Re: dscf problem by antti_karttunen

TURBOMOLE Modules
No New Posts Define
Questions, problems, suggestions concerning the Define module.
163 Posts in
58 Topics
Last post on April 06, 2013, 11:26:04 AM
in Re: frozen core and full... by Arnim
No New Posts Jobex: Structure Optimization and Molecular Dynamics
Questions, problems, suggestions concerning structure optimizations and ab Initio molecular dynamics using the Jobex script.
196 Posts in
70 Topics
Last post on May 07, 2013, 07:47:07 PM
in Re: Optimized geometry by Turboooo
No New Posts Statpt
Questions, problems, suggestions concerning the Statpt module.
63 Posts in
19 Topics
Last post on May 29, 2013, 12:13:51 PM
in Re: Constrained Optimiza... by brijesh
No New Posts Relax
Questions, problems, suggestions concerning the Relax module.
40 Posts in
8 Topics
Last post on September 14, 2011, 10:51:06 AM
in Re: Geometry optimizatio... by janwahl
No New Posts Ridft, Rdgrad, Dscf, Grad
Questions, problems, suggestions concerning Hartree-Fock and DFT calculations using the Ridft, Rdgrad, Dscf, and Grad modules.
221 Posts in
81 Topics
Last post on April 17, 2013, 12:49:54 PM
in Re: Full magnetization d... by antti_karttunen
No New Posts Escf and Egrad
Questions, problems, suggestions concerning Hartree-Fock and DFT response calculations: stability, dynamic response properties, and excited states
142 Posts in
54 Topics
Last post on May 18, 2013, 10:55:51 AM
in Re: Problem with excited... by antti_karttunen
No New Posts Rirpa
Questions, problems, suggestions concerning the Rirpa module.
1 Posts in
1 Topics
Last post on April 20, 2013, 06:37:55 PM
in Effective Core Potential... by jeb
No New Posts Ricc2
Questions, problems, suggestions concerning second-order approximate coupled-cluster (CC2) calculations using the Ricc2 module.
276 Posts in
89 Topics
Last post on May 30, 2013, 06:14:14 PM
in Re: ccsd(t) progress and... by Turboooo
No New Posts Mpgrad and Rimp2
Questions, problems, suggestions concerning second-order Møller-Plesset perturbation theory calculations using Mpgrad and Rimp2 modules.
70 Posts in
20 Topics
Last post on May 10, 2013, 06:55:15 PM
in Re: jobex vs jobex -leve... by antti_karttunen
No New Posts Aoforce and Numforce
Questions, problems, suggestions concerning calculations of vibrational frequencies and infrared spectra using the Aoforce and Numforce modules.
238 Posts in
68 Topics
Last post on May 23, 2013, 04:03:23 PM
in Re: Numforce MP2 for hig... by Stegi
No New Posts Mpshift
Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.
30 Posts in
8 Topics
Last post on October 10, 2012, 09:43:46 AM
in Re: NMR shift calculatio... by uwe
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.
173 Posts in
60 Topics
Last post on May 03, 2013, 08:23:27 AM
in Re: inpaired electrons b... by antti_karttunen
No New Posts MoleControl
Questions, problems, suggestions concerning MoleControl which runs and controls Turbomole jobs using Python scripts.
0 Posts in
0 Topics
No New Posts Treatment of Solvation Effects with COSMO
Questions, problems, suggestions concerning treatment of solvation effects with COSMO.
82 Posts in
29 Topics
Last post on May 29, 2013, 02:29:13 PM
in Re: COSMO treatment yiel... by vsharma

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 in
2 Topics
Last post on May 12, 2011, 02:02:39 PM
in Re: TmoleX Client 3.1 (M... by Arnim
No New Posts TmoleX - general topics
Everything but installation problems with TmoleX
44 Posts in
14 Topics
Last post on August 02, 2011, 01:26:14 PM
in Re: cannot export struct... by m.schmeisser

Forum General
No New Posts TURBOMOLE Forum General
General remarks and suggestions concerning the TURBOMOLE Forum.
36 Posts in
12 Topics
Last post on May 12, 2013, 01:11:42 PM
in Re: n-pi and pi-pi* ass... by brijesh
No New Posts Miscellaneous
All questions that do not fit into the above categories.
148 Posts in
58 Topics
Last post on May 31, 2013, 12:43:53 PM
in Re: A recipe to construc... by Turboooo


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