User contributions for Mbesora

17 May 2011

• 11:4911:49, 17 May 2011 diff hist +1,508 ONIOM tips No edit summary
• 11:4911:49, 17 May 2011 diff hist −1,506 G09 →ONIOM in Gaussian09
• 11:4711:47, 17 May 2011 diff hist +123 N ONIOM tips New page: go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, GAUSSIAN, G09
• 11:4711:47, 17 May 2011 diff hist +18 G09 →ONIOM in Gaussian09
• 11:4711:47, 17 May 2011 diff hist +1 Transition state searches with ONIOM No edit summary current
• 11:4611:46, 17 May 2011 diff hist +125 Transition state searches with ONIOM No edit summary
• 11:4611:46, 17 May 2011 diff hist +1 Convergence problems with ONIOM in G09 No edit summary current
• 11:4611:46, 17 May 2011 diff hist +486 N Transition state searches with ONIOM New page: Gaussian09 uses microiterations in the optimisation of transition states with ONIOM. This is different from Gaussian03. The use of microiterations makes the calculation faster, but in many...
• 11:4611:46, 17 May 2011 diff hist −491 G09 →ONIOM in Gaussian09
• 11:4511:45, 17 May 2011 diff hist +122 Convergence problems with ONIOM in G09 No edit summary
• 11:4511:45, 17 May 2011 diff hist +1,111 N Convergence problems with ONIOM in G09 New page: For convergence problems (of the optimization) when using ONIOM in gaussian09 you can try the''' QuadMac''' option with the opt keyword (or Opt=QuadMacro). This option takes into accoun...
• 11:4411:44, 17 May 2011 diff hist −1,063 G09 →ONIOM in Gaussian09
• 11:3911:39, 17 May 2011 diff hist +1 Science/Chemistry in the media No edit summary
• 11:3811:38, 17 May 2011 diff hist +1 Science/Chemistry in the media →Web Pages
• 11:3811:38, 17 May 2011 diff hist +439 Science/Chemistry in the media No edit summary
• 11:2811:28, 17 May 2011 diff hist +1 Science/Chemistry in the media No edit summary
• 11:2711:27, 17 May 2011 diff hist −25 Chemistry Links No edit summary
• 11:2611:26, 17 May 2011 diff hist −139 Chemistry Links No edit summary
• 11:2511:25, 17 May 2011 diff hist +133 Howto wiki No edit summary current
• 11:2411:24, 17 May 2011 diff hist +78 Chemistry Links No edit summary

28 July 2010

• 11:1411:14, 28 July 2010 diff hist +1 ORCA No edit summary
• 11:1311:13, 28 July 2010 diff hist +109 ORCA →Manual
• 11:1211:12, 28 July 2010 diff hist +241 ORCA No edit summary
• 11:0911:09, 28 July 2010 diff hist −1 ORCA No edit summary
• 11:0911:09, 28 July 2010 diff hist +3 ORCA No edit summary
• 11:0811:08, 28 July 2010 diff hist +25 ORCA No edit summary
• 11:0811:08, 28 July 2010 diff hist +786 N ORCA New page: go back to Main Page, Computational Resources The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from U. Becker, D. Ganiouc...
• 11:0611:06, 28 July 2010 diff hist +12 Computational Codes No edit summary

18 February 2010

• 17:5417:54, 18 February 2010 diff hist +1 ICIQ's General Information No edit summary

24 July 2009

• 12:3112:31, 24 July 2009 diff hist +53 Pictures No edit summary

13 March 2009

• 11:3911:39, 13 March 2009 diff hist +1 Connecting from Outside →Acces to electronic journals from outside
• 11:3811:38, 13 March 2009 diff hist +372 Connecting from Outside No edit summary

12 March 2009

• 14:5614:56, 12 March 2009 diff hist +30 Núria López and Group →Interesting papers
• 14:5414:54, 12 March 2009 diff hist +81 N File:1994-CPL-224-603.pdf Correction on d and f polarization function basis sets by Frenking and co-workers current
• 14:5314:53, 12 March 2009 diff hist +9 Núria López and Group →Interesting papers
• 14:5314:53, 12 March 2009 diff hist +52 N File:1993-CPL-208-237.pdf d and f polarization function basis sets by Frenking current
• 14:5214:52, 12 March 2009 diff hist +9 Núria López and Group →Interesting papers
• 14:5114:51, 12 March 2009 diff hist +66 N File:1993-CPL-208-111.pdf d and f polarization function basis sets by Frenking and coworkers current
• 14:5114:51, 12 March 2009 diff hist +135 Núria López and Group →Interesting papers
• 10:1410:14, 12 March 2009 diff hist −3 Núria López and Group →Interesting papers
• 10:1410:14, 12 March 2009 diff hist +1 Núria López and Group →Interesting papers
• 10:1110:11, 12 March 2009 diff hist +110 Núria López and Group No edit summary
• 10:0810:08, 12 March 2009 diff hist +70 N File:A priori calculation molecular properties-Helgaker-04.pdf Review by Helgaker et al. on the accuracy of quantum chemical methods. current

2 February 2009

• 10:0510:05, 2 February 2009 diff hist +47 N File:Guions 0809.pdf Exercices of the Master course by Prof. Maseras current

30 January 2009

• 09:2909:29, 30 January 2009 diff hist +1 Linux & Unix No edit summary
• 09:2809:28, 30 January 2009 diff hist +37 Linux & Unix No edit summary
• 09:2709:27, 30 January 2009 diff hist −15 GAUSSIAN No edit summary
• 09:2609:26, 30 January 2009 diff hist +1 Gaussian4beginners No edit summary
• 09:2609:26, 30 January 2009 diff hist −30 Gaussian4beginners No edit summary
• 09:2609:26, 30 January 2009 diff hist −3 Gaussian4beginners No edit summary