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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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21 Posts in
9 Topics
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Last post on June 07, 2009, 11:16:04 PM
in Re: no TTEST script by jbaltrus
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Sequential Runs
All problems, suggestions, and issues with TURBOMOLE running on single processor machines.
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4 Posts in
1 Topics
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Last post on January 26, 2009, 11:37:16 AM
in Re: Dispersion and fixed... by user123
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Parallel Runs
All problems, suggestions, and issues with TURBOMOLE running on parallel architectures.
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98 Posts in
31 Topics
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Last post on June 05, 2009, 10:56:28 PM
in Re: parallel via PBS fre... by jbaltrus
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TMOLE Script
All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.
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24 Posts in
11 Topics
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Last post on June 30, 2009, 10:45:55 AM
in TMole Scan Problem by idet2
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TURBOMOLE Modules
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Define
Questions, problems, suggestions concerning the Define module.
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76 Posts in
27 Topics
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Last post on May 22, 2009, 12:06:23 PM
in Re: Modifying basis func... by andreas
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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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76 Posts in
29 Topics
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Last post on June 30, 2009, 06:29:34 AM
in Is TZVP a proper basis s... by Guangyue
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Statpt
Questions, problems, suggestions concerning the Statpt module.
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12 Posts in
5 Topics
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Last post on July 17, 2008, 10:40:41 AM
in Re: How to obtain the Ei... by uwe
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Relax
Questions, problems, suggestions concerning the Relax module.
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29 Posts in
5 Topics
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Last post on February 15, 2009, 10:56:06 AM
in Re: relax problem by 175116
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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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66 Posts in
24 Topics
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Last post on June 08, 2009, 09:53:24 AM
in Re: Double-Hybrid Den... by Arnim
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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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80 Posts in
31 Topics
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Last post on June 19, 2009, 12:44:00 PM
in electrostatic properties... by plato
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Ricc2
Questions, problems, suggestions concerning second-order approximate coupled-cluster (CC2) calculations using the Ricc2 module.
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72 Posts in
26 Topics
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Last post on July 01, 2009, 03:40:57 PM
in Performance of ricc2 in ... by evgeniy
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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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47 Posts in
11 Topics
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Last post on June 15, 2009, 01:01:46 PM
in Re: jobbsse rimp2 calcu... by christof.haettig
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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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122 Posts in
33 Topics
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Last post on June 18, 2009, 02:55:48 PM
in Re: aoforce produces seg... by basklau
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Mpshift
Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.
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14 Posts in
3 Topics
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Last post on March 02, 2009, 11:44:34 AM
in Re: Strange behaviour of... 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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100 Posts in
30 Topics
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Last post on June 23, 2009, 03:17:46 PM
in Re: Faulty wfn files by uwe
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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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25 Posts in
10 Topics
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Last post on May 28, 2009, 09:24:18 AM
in Re: jobex with cosmo by Arnim
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