User contributions for 10.0.7.16

4 July 2010

• 17:0117:01, 4 July 2010 diff hist +458 G09 →Issues concerning the coordinate system
• 16:4816:48, 4 July 2010 diff hist +216 G09 →Issues concerning the coordinate system
• 16:3816:38, 4 July 2010 diff hist +47 G09 No edit summary
• 16:3416:34, 4 July 2010 diff hist +534 G09 →ONIOM in Gaussian09
• 16:0216:02, 4 July 2010 diff hist −1 To view frequencies in gaussview3 →vi trick current
• 15:4015:40, 4 July 2010 diff hist +265 To view frequencies in gaussview3 No edit summary

27 April 2010

• 16:0916:09, 27 April 2010 diff hist +2 G09 →ONIOM tips
• 16:0816:08, 27 April 2010 diff hist +349 G09 →ONIOM in Gaussian09

25 March 2010

• 16:0916:09, 25 March 2010 diff hist 0 Xcluster →Error messages current
• 16:0516:05, 25 March 2010 diff hist −3 Xcluster →Error message 1
• 16:0416:04, 25 March 2010 diff hist +455 Xcluster →Error messages
• 15:5315:53, 25 March 2010 diff hist +24 Xcluster No edit summary

16 February 2010

• 17:2117:21, 16 February 2010 diff hist +310 Monte Carlo Conformational Search No edit summary
• 17:1317:13, 16 February 2010 diff hist +1 Monte Carlo Conformational Search No edit summary
• 17:1317:13, 16 February 2010 diff hist +277 N Monte Carlo Conformational Search New page: Here follows some useful tips when performing a Monte Carlo conformational search: * "man kann doch die Manual lesen" (German for "you can read the manual") * When selecting torsions to ...
• 17:0817:08, 16 February 2010 diff hist +42 MACROMODEL →Macromodel related tips

14 April 2009

• 18:2318:23, 14 April 2009 diff hist +111 Shared Folders No edit summary

4 February 2009

• 11:5311:53, 4 February 2009 diff hist −328 Infi →Queues
• 11:1911:19, 4 February 2009 diff hist +2,218 N Constrained optimization New page: memory total 900 mb Title "pyr_TSA1_cpu4aP1" start pyr_TSA1_cpu4aP1 permanent_dir /home/abraga/TESTES/N4N4/NEW scratch_dir /scratch/abraga echo charge -1 geometry uni...
• 11:1611:16, 4 February 2009 diff hist +4 NWCHEM →Inputs and scripts examples
• 10:4410:44, 4 February 2009 diff hist +9 Infi →Queues
• 10:4310:43, 4 February 2009 diff hist 0 Infi →Queues
• 10:4110:41, 4 February 2009 diff hist +151 Infi →Queues

8 January 2009

• 17:3017:30, 8 January 2009 diff hist −84 Núria López and Group →How to make backup from a remote machine
• 17:2917:29, 8 January 2009 diff hist +1 Núria López and Group →How to make backup from a remote machine
• 17:2817:28, 8 January 2009 diff hist +368 Núria López and Group →How to make backup from a remote machine
• 17:1717:17, 8 January 2009 diff hist +604 Núria López and Group →How to make backup from a remote machine
• 17:0017:00, 8 January 2009 diff hist +47 Núria López and Group →FELIU MASERAS AND GROUP

20 February 2008

• 17:3717:37, 20 February 2008 diff hist −1 NWCHEM No edit summary
• 17:3317:33, 20 February 2008 diff hist +546 NWCHEM No edit summary

17 January 2008

• 15:2315:23, 17 January 2008 diff hist +288 N QST2 calculation New page: == Introduction == A QST2 job consist in providing two input structures, for instance two minimums on either side of the assumed TS structure, to the program. These two structures will the...
• 15:1615:16, 17 January 2008 diff hist +467 Optimisation from transition state geometries →Introduction
• 15:0615:06, 17 January 2008 diff hist +424 Optimisation from transition state geometries →Comment on the input example
• 14:5214:52, 17 January 2008 diff hist +2,167 N Optimisation from transition state geometries New page: == Introduction == An IRC calculation is a relatively expensive calculation in terms of cpu time. There exists a cheaper alternative: # Make a small displacement of the TS geometry along t...
• 14:3314:33, 17 January 2008 diff hist +1,964 N IRC calculation New page: == Introduction to IRC calculations == IRC is short for "intrinsic reaction coordinate". It means the lowest energy path from an energy minimum over a transition state and to a minimum on ...
• 14:1914:19, 17 January 2008 diff hist +83 Transition sate search →Comments to the input example
• 14:1814:18, 17 January 2008 diff hist +152 Transition sate search →Comments to the input example
• 13:0813:08, 17 January 2008 diff hist +123 Transition sate search →Comments to the input example
• 13:0513:05, 17 January 2008 diff hist +40 Transition sate search →Some general ideas about TS searches
• 13:0413:04, 17 January 2008 diff hist +2,625 N Transition sate search New page: == Some general ideas about TS searches == # It is very important to start the search from a point in the close proximity of the TS geometry. # There is a discussion in the forum on strate...
• 12:5412:54, 17 January 2008 diff hist +2,685 N Constrained optimisation New page: <code><pre> %mem=720MB %chk=prtOpt_1.chk #p opt=(modredundant,maxcycle=50) freq=internalmodes b3lyp/6-31g(d) nosymm 5d partial optimisation 0 1 B -1.23658400 0.378750...
• 12:3012:30, 17 January 2008 diff hist +76 Geometry optimization →Some comments
• 12:2712:27, 17 January 2008 diff hist +88 Geometry optimization No edit summary
• 12:1712:17, 17 January 2008 diff hist +26 Geometry optimization No edit summary
• 12:0112:01, 17 January 2008 diff hist +2,233 N Geometry optimization New page: %mem=720MB %chk=opt_1.chk #p opt=(maxcycle=50) freq=internalmodes b3lyp/6-31g(d) nosymm 5d optimisation 0 1 B -1.41040800 0.16421400 -0.73435100 C ...

19 June 2007

• 22:5522:55, 19 June 2007 diff hist +96 Talk:Printing/Faxing/Scanner No edit summary
• 22:5222:52, 19 June 2007 diff hist +58 N Talk:Printing/Faxing/Scanner New page: the command "lexdup" doesn't work on my computer Torstein

31 May 2007

• 10:2710:27, 31 May 2007 diff hist −13 Talk:Kimik No edit summary
• 10:0310:03, 31 May 2007 diff hist +5 Talk:Kimik No edit summary
• 09:5709:57, 31 May 2007 diff hist +125 N Talk:Kimik New page: hi kimik is very fun this was just a test. I have never written anything in a wiki before. you can delete it if you want.