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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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6 Posts in
3 Topics
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Last post on September 16, 2007, 09:14:27 AM
in Linux distro for TURBOMO... by SCILX
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Sequential Runs
All problems, suggestions, and issues with TURBOMOLE running on single processor machines.
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0 Posts in
0 Topics
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Parallel Runs
All problems, suggestions, and issues with TURBOMOLE running on parallel architectures.
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47 Posts in
15 Topics
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Last post on April 25, 2008, 02:24:26 PM
in Re: mpi libraray by uwe
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TMOLE Script
All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.
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14 Posts in
4 Topics
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Last post on April 07, 2008, 12:29:11 PM
in Re: Frequency calculatio... by Arrepiadd
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TURBOMOLE Modules
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Define
Questions, problems, suggestions concerning the Define module.
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50 Posts in
17 Topics
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Last post on May 02, 2008, 02:04:58 PM
in Re: Interpretation of NB... by slackenerny
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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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42 Posts in
14 Topics
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Last post on Today at 04:22:57 PM
in Re: Partial Optimization... by uwe
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Statpt
Questions, problems, suggestions concerning the Statpt module.
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10 Posts in
4 Topics
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Last post on September 21, 2007, 10:23:13 PM
in Re: problems with statpt... by turbomaster
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Relax
Questions, problems, suggestions concerning the Relax module.
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8 Posts in
2 Topics
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Last post on July 30, 2007, 02:21:48 PM
in Re: Error messages - con... by pablonanzo
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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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31 Posts in
12 Topics
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Last post on May 06, 2008, 08:27:54 AM
in Re: False vdW Parameter ... by cml
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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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41 Posts in
16 Topics
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Last post on April 15, 2008, 02:03:19 PM
in Re: Error message from E... 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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41 Posts in
13 Topics
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Last post on May 05, 2008, 02:00:59 AM
in ricc2 NumForce on Cs opt... by styrene
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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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33 Posts in
8 Topics
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Last post on May 06, 2008, 02:54:27 PM
in Re: jobbsse without froz... by uwe
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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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46 Posts in
15 Topics
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Last post on April 28, 2008, 03:57:01 PM
in problems with NumForce f... by smky77
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Mpshift
Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.
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7 Posts in
2 Topics
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Last post on April 10, 2008, 08:39:09 PM
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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50 Posts in
18 Topics
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Last post on May 07, 2008, 08:35:17 AM
in Re: Generate WFN file by resofidentity
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Treatment of Solvation Effects with COSMO
Questions, problems, suggestions concerning treatment of solvation effects with COSMO.
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12 Posts in
5 Topics
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Last post on May 01, 2008, 03:13:11 PM
in tddft with cosmo... is t... by quantumwire
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