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Installation and usage of TURBOMOLE
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Installing the Program
All problems, suggestions, and issues with TURBOMOLE installation.
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26 Posts in
12 Topics
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Last post on May 14, 2012, 05:04:31 PM
in problem in installation by jitmukherjeechem
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Sequential Runs
All problems, suggestions, and issues with TURBOMOLE running on single processor machines.
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11 Posts in
3 Topics
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Last post on August 06, 2010, 07:51:27 PM
in Re: Dear TURBOMOLE suppo... by uwe
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Parallel Runs
All problems, suggestions, and issues with TURBOMOLE running on parallel architectures.
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164 Posts in
59 Topics
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Last post on April 15, 2013, 11:28:42 AM
in Re: parallel geometry op... by Turboooo
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TMOLE Script
All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.
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33 Posts in
15 Topics
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Last post on May 11, 2013, 07:44:44 PM
in Re: dscf problem by antti_karttunen
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TURBOMOLE Modules
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Define
Questions, problems, suggestions concerning the Define module.
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163 Posts in
58 Topics
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Last post on April 06, 2013, 11:26:04 AM
in Re: frozen core and full... by Arnim
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Jobex: Structure Optimization and Molecular Dynamics
Questions, problems, suggestions concerning structure optimizations and ab Initio molecular dynamics using the Jobex script.
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196 Posts in
70 Topics
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Last post on May 07, 2013, 07:47:07 PM
in Re: Optimized geometry by Turboooo
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Statpt
Questions, problems, suggestions concerning the Statpt module.
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63 Posts in
19 Topics
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Last post on May 29, 2013, 12:13:51 PM
in Re: Constrained Optimiza... by brijesh
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Relax
Questions, problems, suggestions concerning the Relax module.
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40 Posts in
8 Topics
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Last post on September 14, 2011, 10:51:06 AM
in Re: Geometry optimizatio... by janwahl
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Ridft, Rdgrad, Dscf, Grad
Questions, problems, suggestions concerning Hartree-Fock and DFT calculations using the Ridft, Rdgrad, Dscf, and Grad modules.
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221 Posts in
81 Topics
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Last post on April 17, 2013, 12:49:54 PM
in Re: Full magnetization d... by antti_karttunen
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Escf and Egrad
Questions, problems, suggestions concerning Hartree-Fock and DFT response calculations: stability, dynamic response properties, and excited states
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142 Posts in
54 Topics
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Last post on May 18, 2013, 10:55:51 AM
in Re: Problem with excited... by antti_karttunen
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Rirpa
Questions, problems, suggestions concerning the Rirpa module.
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1 Posts in
1 Topics
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Last post on April 20, 2013, 06:37:55 PM
in Effective Core Potential... by jeb
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Ricc2
Questions, problems, suggestions concerning second-order approximate coupled-cluster (CC2) calculations using the Ricc2 module.
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276 Posts in
89 Topics
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Last post on May 30, 2013, 06:14:14 PM
in Re: ccsd(t) progress and... by Turboooo
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Mpgrad and Rimp2
Questions, problems, suggestions concerning second-order Møller-Plesset perturbation theory calculations using Mpgrad and Rimp2 modules.
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70 Posts in
20 Topics
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Last post on May 10, 2013, 06:55:15 PM
in Re: jobex vs jobex -leve... by antti_karttunen
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Aoforce and Numforce
Questions, problems, suggestions concerning calculations of vibrational frequencies and infrared spectra using the Aoforce and Numforce modules.
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238 Posts in
68 Topics
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Last post on May 23, 2013, 04:03:23 PM
in Re: Numforce MP2 for hig... by Stegi
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Mpshift
Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.
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30 Posts in
8 Topics
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Last post on October 10, 2012, 09:43:46 AM
in Re: NMR shift calculatio... by uwe
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Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
Questions, problems, suggestions concerning molecular properties, wavefunction analysis, and interfaces to visualization tools.
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173 Posts in
60 Topics
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Last post on May 03, 2013, 08:23:27 AM
in Re: inpaired electrons b... by antti_karttunen
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MoleControl
Questions, problems, suggestions concerning MoleControl which runs and controls Turbomole jobs using Python scripts.
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0 Posts in
0 Topics
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Treatment of Solvation Effects with COSMO
Questions, problems, suggestions concerning treatment of solvation effects with COSMO.
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82 Posts in
29 Topics
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Last post on May 29, 2013, 02:29:13 PM
in Re: COSMO treatment yiel... by vsharma
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