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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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24 Posts in
10 Topics
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Last post on December 24, 2009, 04:33:12 AM
in how to run get_node_info by wuhen
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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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109 Posts in
36 Topics
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Last post on January 15, 2010, 08:42:40 AM
in Re: How to submit a prra... by christof.haettig
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TMOLE Script
All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.
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27 Posts in
13 Topics
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Last post on February 15, 2010, 10:41:14 AM
in How can i run Tmole?????... by wanchem
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TURBOMOLE Modules
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Define
Questions, problems, suggestions concerning the Define module.
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96 Posts in
36 Topics
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Last post on February 15, 2010, 10:33:01 AM
in Re: How can I get force ... 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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93 Posts in
37 Topics
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Last post on December 15, 2009, 04:50:42 PM
in doublet excited state op... by lyzhu
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Statpt
Questions, problems, suggestions concerning the Statpt module.
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16 Posts in
7 Topics
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Last post on December 14, 2009, 10:55:16 AM
in How to set up to use the... by evgeniy
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Relax
Questions, problems, suggestions concerning the Relax module.
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32 Posts in
6 Topics
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Last post on December 14, 2009, 10:36:36 AM
in Re: Perfoming transition... by evgeniy
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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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83 Posts in
29 Topics
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Last post on January 29, 2010, 01:19:02 PM
in Re: Problem with BSSE ca... by dzd
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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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88 Posts in
33 Topics
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Last post on January 15, 2010, 08:26:29 AM
in Re: Different excited st... by christof.haettig
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Ricc2
Questions, problems, suggestions concerning second-order approximate coupled-cluster (CC2) calculations using the Ricc2 module.
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105 Posts in
33 Topics
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Last post on February 19, 2010, 09:44:29 AM
in Re: parallel geometry op... 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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54 Posts in
14 Topics
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Last post on November 24, 2009, 12:19:57 PM
in Re: rimp2 optimization o... 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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152 Posts in
42 Topics
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Last post on March 08, 2010, 04:59:41 PM
in Script to run NumForce i... by sv
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Mpshift
Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.
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16 Posts in
4 Topics
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Last post on August 20, 2009, 04:56:31 PM
in Re: problem with mpshift 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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114 Posts in
35 Topics
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Last post on March 08, 2010, 10:47:31 AM
in Error message with tm2mo... by lasermichel
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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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32 Posts in
11 Topics
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Last post on November 20, 2009, 11:02:28 AM
in Re: ricc2 and cosmo solv... by Jonas
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