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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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25 Posts in
11 Topics
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Last post on February 28, 2011, 04:04:16 PM
in TTEST is not running in ... by segalemb
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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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144 Posts in
52 Topics
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Last post on January 26, 2012, 02:13:10 PM
in Re: aoforce_smp just sto... by antti_karttunen
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TMOLE Script
All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.
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29 Posts in
14 Topics
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Last post on September 12, 2011, 11:46:30 AM
in usding TMOLE script and ... by janwahl
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TURBOMOLE Modules
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Define
Questions, problems, suggestions concerning the Define module.
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133 Posts in
50 Topics
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Last post on December 07, 2011, 10:04:35 AM
in Re: Generating start gue... by flabia
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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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150 Posts in
55 Topics
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Last post on January 24, 2012, 04:50:47 PM
in Re: how to stop the calc... by golden
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Statpt
Questions, problems, suggestions concerning the Statpt module.
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36 Posts in
13 Topics
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Last post on November 30, 2011, 12:49:46 PM
in Re: hessfreq keyword by patrikrydberg
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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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166 Posts in
61 Topics
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Last post on January 25, 2012, 10:22:32 AM
in PEEC Manual Example by foea
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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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107 Posts in
42 Topics
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Last post on December 09, 2011, 06:22:34 PM
in Re: Using Egrad to calcu... by biophys2012
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Ricc2
Questions, problems, suggestions concerning second-order approximate coupled-cluster (CC2) calculations using the Ricc2 module.
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205 Posts in
64 Topics
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Last post on January 13, 2012, 03:33:44 PM
in Re: erroneous dipole mom... by Arnim
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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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58 Posts in
16 Topics
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Last post on January 26, 2012, 10:37:11 AM
in RIMP2-wavefunction by tayed
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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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211 Posts in
55 Topics
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Last post on October 16, 2011, 06:45:03 PM
in include hessian in reopt... by greisen
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Mpshift
Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.
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28 Posts in
8 Topics
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Last post on January 18, 2012, 07:51:42 AM
in Re: mpshift+ECP by resofidentity
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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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141 Posts in
50 Topics
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Last post on January 03, 2012, 01:44:55 PM
in Re: does the .cube write... by sampsa
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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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54 Posts in
19 Topics
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Last post on August 11, 2011, 12:54:51 PM
in cosmo file by tosa
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