User contributions for Callan

10 December 2008

• 16:4416:44, 10 December 2008 diff hist −4 m Resgrp:comp-photo-dyn/mctdh90dev/input →7b. Calculate the frequencies
• 16:3416:34, 10 December 2008 diff hist 0 N File:Buta-fc.log No edit summary current
• 16:3416:34, 10 December 2008 diff hist 0 N File:Buta-fc.gjf No edit summary current
• 16:3416:34, 10 December 2008 diff hist −2 m Resgrp:comp-photo-dyn/mctdh90dev/input →7a. The Frank-Condon Point
• 16:1016:10, 10 December 2008 diff hist 0 N File:Buta-hpfreq.log No edit summary current
• 16:1016:10, 10 December 2008 diff hist 0 N File:Buta-hpfreq.gjf No edit summary current
• 16:1016:10, 10 December 2008 diff hist +2 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''6. Calculate the (High Precision) Vibrational Modes for the Ground State ''with State Averaged Orbitals'''''
• 16:0416:04, 10 December 2008 diff hist 0 N File:Buta-cas.log No edit summary current
• 16:0316:03, 10 December 2008 diff hist 0 N File:Buta-cas.gjf No edit summary current
• 16:0316:03, 10 December 2008 diff hist −2 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''4. Perform a CASSCF Optimisation on the Ground State with the State Averaged Orbitals'''
• 15:5715:57, 10 December 2008 diff hist 0 N File:Buta-orbs-sa.fchk No edit summary current
• 15:5715:57, 10 December 2008 diff hist 0 N File:Buta-orbs-sa.log No edit summary current
• 15:5715:57, 10 December 2008 diff hist 0 N File:Buta-orbs-sa.gjf No edit summary current
• 15:5615:56, 10 December 2008 diff hist +38 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''3. Identify the State Averaged Orbitals for the Ground State'''
• 15:5115:51, 10 December 2008 diff hist −16 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''3. Identify the State Averaged Orbitals for the Ground State'''
• 15:4915:49, 10 December 2008 diff hist +3 m Resgrp:comp-photo-dyn/mctdh90dev/input →7a. The Frank-Condon Point
• 15:4815:48, 10 December 2008 diff hist +624 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''3. Identify the State Averaged Orbitals for the Ground State'''
• 15:4815:48, 10 December 2008 diff hist −3 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''3. Identify the State Averaged Orbitals for the Ground State'''
• 15:4415:44, 10 December 2008 diff hist 0 N File:Buta-hf.fchk No edit summary current
• 15:4315:43, 10 December 2008 diff hist 0 N File:Buta-hf.log No edit summary current
• 15:4315:43, 10 December 2008 diff hist 0 N File:Buta-hf.gjf No edit summary current
• 15:4315:43, 10 December 2008 diff hist −12 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''2. Identify the Orbitals Required for the CASSCF Calculation'''
• 15:3615:36, 10 December 2008 diff hist 0 N File:Buta-s-orient.log No edit summary current
• 15:3615:36, 10 December 2008 diff hist 0 N File:Buta-s-orient.gjf No edit summary current
• 11:4011:40, 10 December 2008 diff hist +14 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''1. Generate a starting geometry.'''
• 11:3911:39, 10 December 2008 diff hist +32 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''1. Generate a starting geometry.'''

8 December 2008

• 16:1116:11, 8 December 2008 diff hist +107 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''6. Calculate the (High Precision) Vibrational Modes for the Ground State ''with State Averaged Orbitals'''''
• 16:0916:09, 8 December 2008 diff hist +233 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''1. Generate a starting geometry.'''
• 15:0915:09, 8 December 2008 diff hist +1 m Resgrp:comp-photo-dyn/mctdh90dev/run/cluster →'''Gaussian Output to be Used as Input for the Dynamics Program'''
• 15:0915:09, 8 December 2008 diff hist −3 m Resgrp:comp-photo-dyn/mctdh90dev/run/cluster →'''Gaussian Output to be Used as Input for the Dynamics Program'''
• 13:1613:16, 8 December 2008 diff hist +123 m Resgrp:comp-photo-dyn/mctdh90dev/run/cluster →'''Gaussian Output to be Used as Input for the Dynamics Program'''

5 December 2008

• 12:3912:39, 5 December 2008 diff hist 0 N File:Cisbutfcfreq.log No edit summary current
• 12:3812:38, 5 December 2008 diff hist 0 N File:Cisbutfcfreq.gjf No edit summary current
• 12:3812:38, 5 December 2008 diff hist +56 m Resgrp:comp-photo-dyn/mctdh90dev/input →7b. Calculate the frequencies
• 12:1912:19, 5 December 2008 diff hist 0 N File:Cisbutfc.log No edit summary current
• 12:1912:19, 5 December 2008 diff hist 0 N File:Cisbutfc.gjf No edit summary current
• 12:1912:19, 5 December 2008 diff hist +58 m Resgrp:comp-photo-dyn/mctdh90dev/input →7a. The Frank-Condon Point
• 12:1712:17, 5 December 2008 diff hist −85 m Resgrp:comp-photo-dyn/mctdh90dev/input →7a. The Frank-Condon Point
• 12:1712:17, 5 December 2008 diff hist +24 m Resgrp:comp-photo-dyn/mctdh90dev/input →7a. The Frank-Condon Point
• 12:1612:16, 5 December 2008 diff hist +11 m Resgrp:comp-photo-dyn/mctdh90dev/input →7a. The Frank-Condon Point
• 12:1512:15, 5 December 2008 diff hist +668 m Resgrp:comp-photo-dyn/mctdh90dev/input →7a. The Frank-Condon Point
• 11:5711:57, 5 December 2008 diff hist 0 N File:Cisbutfreq.log No edit summary current
• 11:5611:56, 5 December 2008 diff hist 0 N File:Cisbutfreq.gjf No edit summary current
• 11:5411:54, 5 December 2008 diff hist −6 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''6. Calculate the (High Precision) Vibrational Modes for the Ground State ''with State Averaged Orbitals'''''
• 11:4211:42, 5 December 2008 diff hist +342 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''5. "Clean" the Orbitals'''
• 11:3511:35, 5 December 2008 diff hist 0 N File:Cisbutcas.log No edit summary current
• 11:3411:34, 5 December 2008 diff hist 0 N File:Cisbutcas.gjf No edit summary current
• 11:3411:34, 5 December 2008 diff hist −12 m Resgrp:comp-photo-dyn/mctdh90dev/input →'''4. Perform a CASSCF Optimisation on the Ground State with the State Averaged Orbitals'''
• 11:2811:28, 5 December 2008 diff hist 0 N File:Cisbut-orbssa.fchk No edit summary current
• 11:2811:28, 5 December 2008 diff hist 0 N File:Cisbut-orbssa.log No edit summary current