User contributions for Csy07

7 August 2009

• 15:2515:25, 7 August 2009 diff hist 0 N File:3PHYopt1 1freq2.gjf No edit summary current
• 15:2415:24, 7 August 2009 diff hist 0 N File:3PHYopt1 1freq.gjf No edit summary current
• 15:2415:24, 7 August 2009 diff hist +175 PYP : Photoactive yellow protein No edit summary
• 15:2215:22, 7 August 2009 diff hist +21 PYP : Photoactive yellow protein No edit summary
• 15:2015:20, 7 August 2009 diff hist 0 PYP : Photoactive yellow protein No edit summary
• 15:1715:17, 7 August 2009 diff hist +823 PYP : Photoactive yellow protein No edit summary
• 15:1215:12, 7 August 2009 diff hist +1,646 PYP : Photoactive yellow protein No edit summary
• 15:0615:06, 7 August 2009 diff hist +1,751 PYP : Photoactive yellow protein No edit summary
• 15:0015:00, 7 August 2009 diff hist 0 N File:Geometry.log No edit summary current
• 14:5914:59, 7 August 2009 diff hist +142 PYP : Photoactive yellow protein No edit summary
• 14:5714:57, 7 August 2009 diff hist −1 PYP : Photoactive yellow protein No edit summary
• 14:5614:56, 7 August 2009 diff hist +133 PYP : Photoactive yellow protein No edit summary
• 11:5611:56, 7 August 2009 diff hist +95 PYP : Photoactive yellow protein No edit summary
• 11:5511:55, 7 August 2009 diff hist −6 PYP : Photoactive yellow protein No edit summary
• 11:5411:54, 7 August 2009 diff hist +1 PYP : Photoactive yellow protein No edit summary
• 11:5411:54, 7 August 2009 diff hist 0 PYP : Photoactive yellow protein No edit summary
• 11:5311:53, 7 August 2009 diff hist +20 PYP : Photoactive yellow protein No edit summary
• 11:5211:52, 7 August 2009 diff hist 0 N File:DONE.log No edit summary current
• 11:5211:52, 7 August 2009 diff hist 0 N File:ERROR.gjf No edit summary current
• 11:5211:52, 7 August 2009 diff hist +87 PYP : Photoactive yellow protein No edit summary
• 11:2211:22, 7 August 2009 diff hist 0 N File:3PHYopt2.gjf No edit summary current
• 11:2211:22, 7 August 2009 diff hist +28 PYP : Photoactive yellow protein No edit summary
• 11:1911:19, 7 August 2009 diff hist 0 N File:3PHYopt1.gjf No edit summary current
• 11:1911:19, 7 August 2009 diff hist +32 PYP : Photoactive yellow protein No edit summary
• 11:1411:14, 7 August 2009 diff hist 0 PYP : Photoactive yellow protein No edit summary
• 11:1311:13, 7 August 2009 diff hist −1 PYP : Photoactive yellow protein No edit summary
• 11:1211:12, 7 August 2009 diff hist +32 PYP : Photoactive yellow protein No edit summary
• 11:1111:11, 7 August 2009 diff hist +3 PYP : Photoactive yellow protein No edit summary
• 11:1011:10, 7 August 2009 diff hist +1,061 PYP : Photoactive yellow protein No edit summary
• 10:5310:53, 7 August 2009 diff hist +175 PYP : Photoactive yellow protein No edit summary
• 10:4910:49, 7 August 2009 diff hist +14 PYP : Photoactive yellow protein No edit summary

30 July 2009

• 11:5911:59, 30 July 2009 diff hist +524 AMBER No edit summary

29 July 2009

• 09:5609:56, 29 July 2009 diff hist +2 AMBER No edit summary
• 09:5509:55, 29 July 2009 diff hist +454 AMBER No edit summary

22 July 2009

• 15:3315:33, 22 July 2009 diff hist +1 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →IOP keyword
• 13:4613:46, 22 July 2009 diff hist +8 Introduction No edit summary
• 13:4613:46, 22 July 2009 diff hist +185 Introduction No edit summary

21 July 2009

• 15:4615:46, 21 July 2009 diff hist +24 Resgrp:comp-photo-benzene-tutorial No edit summary
• 10:1410:14, 21 July 2009 diff hist +4 ONIOM for excited states No edit summary
• 09:2309:23, 21 July 2009 diff hist +83 Resgrp:comp-photo-benzene-tutorial No edit summary
• 09:2109:21, 21 July 2009 diff hist +156 Resgrp:comp-photo-benzene-tutorial No edit summary

20 July 2009

• 15:4515:45, 20 July 2009 diff hist +60 Resgrp:comp-photo-benzene-tutorial No edit summary

13 July 2009

• 14:2714:27, 13 July 2009 diff hist +1 Suggestion of a transition state between propene and cyclopropane →Appendix 1 : TS Berny, QST2 or QST3 ?? current
• 14:2614:26, 13 July 2009 diff hist −8 Suggestion of a transition state between propene and cyclopropane →Appendix 1 : TS Berny, QST2 or QST3 ??
• 14:2614:26, 13 July 2009 diff hist +8 Suggestion of a transition state between propene and cyclopropane →Appendix 1 : TS Berny, QST2 or QST3 ??
• 14:2414:24, 13 July 2009 diff hist +22 Suggestion of a transition state between propene and cyclopropane →Appendix 1 : TS Berny, QST2 or QST3 ??

6 July 2009

• 13:2713:27, 6 July 2009 diff hist −4 Optimization of the geometry of the molecule →What can you see in the file .log ? current
• 13:2713:27, 6 July 2009 diff hist −5 Optimization of the geometry of the molecule →What can you see in the file .log ?
• 13:1913:19, 6 July 2009 diff hist −1 Optimization of the geometry of the molecule →Calculations with HF and the DFT
• 11:3511:35, 6 July 2009 diff hist −5 Calculate the energy of a molecule No edit summary