User contributions for Lmt09

17 November 2009

• 12:4912:49, 17 November 2009 diff hist +8 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 12:4912:49, 17 November 2009 diff hist +4 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 12:4812:48, 17 November 2009 diff hist +1 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →Calculate the S1 Frank-Condon vertical excitation energy
• 12:4712:47, 17 November 2009 diff hist +420 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →Investigate the S1 potential energy surface
• 12:1212:12, 17 November 2009 diff hist 0 N File:Oniom nroot2 cas631gd am1 opt dir.log No edit summary current
• 12:1112:11, 17 November 2009 diff hist 0 N File:Oniom nroot2 cas631gd am1 opt dir.gjf No edit summary current
• 12:1012:10, 17 November 2009 diff hist +42 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 12:0812:08, 17 November 2009 diff hist −4 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →Introduction
• 12:0712:07, 17 November 2009 diff hist 0 N File:Oniom rhfsto3g am1 inputfile nosymm.log No edit summary current
• 12:0612:06, 17 November 2009 diff hist +40 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 12:0412:04, 17 November 2009 diff hist 0 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 12:0012:00, 17 November 2009 diff hist +9 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 11:5811:58, 17 November 2009 diff hist 0 N File:Oniom nroot2 cas631gd am1 fc dir.log No edit summary current
• 11:5811:58, 17 November 2009 diff hist 0 N File:Oniom nroot2 cas631gd am1 fc dir.gjf No edit summary current

16 November 2009

• 18:5218:52, 16 November 2009 diff hist +31 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:5018:50, 16 November 2009 diff hist +96 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:3918:39, 16 November 2009 diff hist +182 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:3118:31, 16 November 2009 diff hist −2 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:3118:31, 16 November 2009 diff hist −3,785 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →Optimise the geometry of the ground state minimum
• 18:2918:29, 16 November 2009 diff hist +103 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:2418:24, 16 November 2009 diff hist 0 N File:Oniom cas631gd am1 opt 2.log No edit summary current
• 18:2418:24, 16 November 2009 diff hist 0 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:2318:23, 16 November 2009 diff hist 0 N File:Oniom cas631gd am1 opt 2.gjf No edit summary current
• 18:2118:21, 16 November 2009 diff hist −121 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:1718:17, 16 November 2009 diff hist +2 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:1618:16, 16 November 2009 diff hist +6 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →Oniom Single Point Energy
• 18:1518:15, 16 November 2009 diff hist +32 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:1418:14, 16 November 2009 diff hist +117 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:1118:11, 16 November 2009 diff hist +10 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 18:0818:08, 16 November 2009 diff hist +514 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 17:5517:55, 16 November 2009 diff hist +5 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →Orbitals with CASSCF
• 17:5317:53, 16 November 2009 diff hist 0 N File:Rhf431g full mo 2.log No edit summary current
• 17:5117:51, 16 November 2009 diff hist 0 N File:Rhfsto3g full mo nosymm.log No edit summary current
• 17:5017:50, 16 November 2009 diff hist +17 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 17:4217:42, 16 November 2009 diff hist +1 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 17:4017:40, 16 November 2009 diff hist 0 N File:Cas631gd full mo 2.log No edit summary current
• 17:3617:36, 16 November 2009 diff hist −62 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 17:3117:31, 16 November 2009 diff hist −71 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 12:3612:36, 16 November 2009 diff hist +363 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 12:1012:10, 16 November 2009 diff hist +9 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 12:0712:07, 16 November 2009 diff hist +4,543 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 11:5611:56, 16 November 2009 diff hist +325 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
• 11:2911:29, 16 November 2009 diff hist +57 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →Introduction
• 11:2511:25, 16 November 2009 diff hist −75 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →Introduction

23 October 2009

• 12:0212:02, 23 October 2009 diff hist +6 First steps with ONIOM →Another way to select layers current
• 12:0112:01, 23 October 2009 diff hist −3 First steps with ONIOM →Another way to select layers
• 12:0012:00, 23 October 2009 diff hist −72 First steps with ONIOM →Another way to select layer
• 11:4311:43, 23 October 2009 diff hist −4 First steps with ONIOM →Limitations
• 11:4211:42, 23 October 2009 diff hist +5 First steps with ONIOM →Limitations
• 11:4211:42, 23 October 2009 diff hist +297 First steps with ONIOM →Limitations