|
Installation and usage of TURBOMOLE
|
 |
Installing the Program
All problems, suggestions, and issues with TURBOMOLE installation.
|
24 Posts in
10 Topics
|
Last post on December 24, 2009, 04:33:12 AM
in how to run get_node_info by wuhen
|
|
Sequential Runs
All problems, suggestions, and issues with TURBOMOLE running on single processor machines.
|
11 Posts in
3 Topics
|
Last post on August 06, 2010, 07:51:27 PM
in Re: Dear TURBOMOLE suppo... by uwe
|
|
Parallel Runs
All problems, suggestions, and issues with TURBOMOLE running on parallel architectures.
|
116 Posts in
39 Topics
|
Last post on August 19, 2010, 01:25:44 PM
in BSSE - One atom calculat... by Ian K
|
|
TMOLE Script
All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.
|
27 Posts in
13 Topics
|
Last post on February 15, 2010, 10:41:14 AM
in How can i run Tmole?????... by wanchem
|
|
TURBOMOLE Modules
|
|
Define
Questions, problems, suggestions concerning the Define module.
|
104 Posts in
41 Topics
|
Last post on August 17, 2010, 09:21:44 PM
in Fragment Multiplicity by Ian K
|
|
Jobex: Structure Optimization and Molecular Dynamics
Questions, problems, suggestions concerning structure optimizations and ab Initio molecular dynamics using the Jobex script.
|
107 Posts in
42 Topics
|
Last post on August 06, 2010, 08:03:14 PM
in Re: using RI with hybrid... by uwe
|
|
Statpt
Questions, problems, suggestions concerning the Statpt module.
|
17 Posts in
8 Topics
|
Last post on July 29, 2010, 11:25:36 AM
in Convergence problems in ... by evgeniy
|
|
Relax
Questions, problems, suggestions concerning the Relax module.
|
35 Posts in
7 Topics
|
Last post on April 20, 2010, 12:49:28 PM
in Re: How to avoid transfo... by ComingNine
|
|
Ridft, Rdgrad, Dscf, Grad
Questions, problems, suggestions concerning Hartree-Fock and DFT calculations using the Ridft, Rdgrad, Dscf, and Grad modules.
|
96 Posts in
37 Topics
|
Last post on July 20, 2010, 04:39:42 PM
in Re: multiple auxiliary b... by christof.haettig
|
|
Escf and Egrad
Questions, problems, suggestions concerning Hartree-Fock and DFT response calculations: stability, dynamic response properties, and excited states
|
95 Posts in
36 Topics
|
Last post on August 18, 2010, 04:13:57 PM
in TPSS supported by escf? by marius
|
|
Ricc2
Questions, problems, suggestions concerning second-order approximate coupled-cluster (CC2) calculations using the Ricc2 module.
|
142 Posts in
42 Topics
|
Last post on July 21, 2010, 03:20:32 PM
in Re: ricc2 disk space req... by christof.haettig
|
|
Mpgrad and Rimp2
Questions, problems, suggestions concerning second-order Møller-Plesset perturbation theory calculations using Mpgrad and Rimp2 modules.
|
54 Posts in
14 Topics
|
Last post on November 24, 2009, 12:19:57 PM
in Re: rimp2 optimization o... by christof.haettig
|
|
Aoforce and Numforce
Questions, problems, suggestions concerning calculations of vibrational frequencies and infrared spectra using the Aoforce and Numforce modules.
|
174 Posts in
44 Topics
|
Last post on August 20, 2010, 09:25:50 AM
in Re: Getting rid of imagi... by uwe
|
|
Mpshift
Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.
|
23 Posts in
6 Topics
|
Last post on August 26, 2010, 08:50:43 PM
in Re: Using cc-pV6Z in mps... by Andersx
|
|
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
Questions, problems, suggestions concerning molecular properties, wavefunction analysis, and interfaces to visualization tools.
|
120 Posts in
40 Topics
|
Last post on August 31, 2010, 09:09:20 PM
in Calculation of spin popu... by sebastian.miranda
|
|
MoleControl
Questions, problems, suggestions concerning MoleControl which runs and controls Turbomole jobs using Python scripts.
|
0 Posts in
0 Topics
|
|
|
Treatment of Solvation Effects with COSMO
Questions, problems, suggestions concerning treatment of solvation effects with COSMO.
|
39 Posts in
15 Topics
|
Last post on June 24, 2010, 11:14:31 AM
in Re: COSMO and electrosta... by diedenho
|
|
