User contributions for Vs13
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23 April 2013
- 17:3817:38, 23 April 2013 diff hist −126 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →6. Calculate the (High Precision) Vibrational Modes for the Ground State with State Averaged Orbitals
- 15:4515:45, 23 April 2013 diff hist −15 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →4. Perform a CASSCF Optimisation on the Ground State with the State Averaged Orbitals
- 15:4415:44, 23 April 2013 diff hist +16 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →6. Calculate the (High Precision) Vibrational Modes for the Ground State with State Averaged Orbitals
- 15:4015:40, 23 April 2013 diff hist +88 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →6. Calculate the (High Precision) Vibrational Modes for the Ground State with State Averaged Orbitals
- 15:3215:32, 23 April 2013 diff hist −1 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →5. "Clean" the Orbitals
- 15:2515:25, 23 April 2013 diff hist +7 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →4. Perform a CASSCF Optimisation on the Ground State with the State Averaged Orbitals
- 15:2315:23, 23 April 2013 diff hist +16 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →4. Perform a CASSCF Optimisation on the Ground State with the State Averaged Orbitals
- 15:1615:16, 23 April 2013 diff hist 0 File:Fulv cas.gjf uploaded a new version of "File:Fulv cas.gjf" current
- 15:1315:13, 23 April 2013 diff hist −14 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →4. Perform a CASSCF Optimisation on the Ground State with the State Averaged Orbitals
- 15:0415:04, 23 April 2013 diff hist −9 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →3. Identify the State Averaged Orbitals for the Ground State
- 14:4714:47, 23 April 2013 diff hist 0 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →2. Identify the Orbitals Required for the CASSCF Calculation
- 14:4614:46, 23 April 2013 diff hist 0 N File:Fulv orb sa.fchk No edit summary current
- 14:4614:46, 23 April 2013 diff hist 0 N File:Fulv hf.fchk No edit summary current
- 14:3814:38, 23 April 2013 diff hist 0 N File:Fulv orb sa.gjf No edit summary current
- 14:3814:38, 23 April 2013 diff hist 0 N File:Fulv hpfreq.gjf No edit summary current
- 14:3714:37, 23 April 2013 diff hist 0 N File:Fulv hf.gjf No edit summary current
- 14:3714:37, 23 April 2013 diff hist 0 N File:Fulv fc.gjf No edit summary current
- 14:3614:36, 23 April 2013 diff hist 0 N File:Fulv ci.gjf No edit summary current
- 14:3614:36, 23 April 2013 diff hist 0 N File:Fulv cas.gjf No edit summary
- 14:3614:36, 23 April 2013 diff hist 0 N File:Coin.gjf No edit summary
- 14:3514:35, 23 April 2013 diff hist −2 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →2. Identify the Orbitals Required for the CASSCF Calculation
- 14:3314:33, 23 April 2013 diff hist +5 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →1. Generate a starting geometry.
- 14:2614:26, 23 April 2013 diff hist 0 N File:Fulv s orient.log No edit summary current
- 14:2514:25, 23 April 2013 diff hist 0 N File:Fulv orb sa.log No edit summary current
- 14:2514:25, 23 April 2013 diff hist 0 N File:Fulv hpfreq.log No edit summary current
- 14:2514:25, 23 April 2013 diff hist 0 N File:Fulv hf.log No edit summary current
- 14:2514:25, 23 April 2013 diff hist 0 N File:Fulv ci.log No edit summary current
- 14:2514:25, 23 April 2013 diff hist 0 N File:Fulv cas.log No edit summary current
- 14:2514:25, 23 April 2013 diff hist 0 File:Coin.log uploaded a new version of "File:Coin.log" current
- 14:0314:03, 23 April 2013 diff hist 0 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →MCTDH (DD-vMCG) versions
- 14:0314:03, 23 April 2013 diff hist +13 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →MCTDH (DD-vMCG) versions
12 April 2013
- 17:1717:17, 12 April 2013 diff hist +5 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →1. Generate a starting geometry.
- 17:1717:17, 12 April 2013 diff hist 0 N File:Fulv s orient.gjf No edit summary current
11 April 2013
- 18:1018:10, 11 April 2013 diff hist 0 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →3. Identify the State Averaged Orbitals for the Ground State
- 17:3117:31, 11 April 2013 diff hist +2 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →3. Identify the State Averaged Orbitals for the Ground State
- 17:2517:25, 11 April 2013 diff hist +91 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →3. Identify the State Averaged Orbitals for the Ground State
- 17:1217:12, 11 April 2013 diff hist +8 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →3. Identify the State Averaged Orbitals for the Ground State
- 17:0517:05, 11 April 2013 diff hist −3 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →3. Identify the State Averaged Orbitals for the Ground State
- 16:5716:57, 11 April 2013 diff hist −5 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →1. Generate a starting geometry.
- 16:5616:56, 11 April 2013 diff hist 0 N File:Fulv rhf.log No edit summary current
- 16:5116:51, 11 April 2013 diff hist −5 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →1. Generate a starting geometry.
- 16:5016:50, 11 April 2013 diff hist 0 N File:Fulv rhf.gjf No edit summary current
- 16:1416:14, 11 April 2013 diff hist +17 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input →MCTDH (DD-vMCG) versions
- 15:5715:57, 11 April 2013 diff hist −1 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial →Creating Input for Dynamics Calculations (CAS-SCF) current
5 April 2013
- 09:5809:58, 5 April 2013 diff hist −3 Using the cluster : tutorial, examples No edit summary
- 09:3809:38, 5 April 2013 diff hist +11,629 N Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial/input Created page with "= Creating Input for Dynamics Calculations = == MCTDH (DD-vMCG) versions == - Development versions: * mctdh90dv * mctdh90.31dv * mctdh90.56dv The input required for the dyna..."
- 09:3709:37, 5 April 2013 diff hist −17 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial →Installation of the code
- 09:3609:36, 5 April 2013 diff hist +51 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial No edit summary
- 09:3509:35, 5 April 2013 diff hist +17 Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial →Installation of the code
- 09:2109:21, 5 April 2013 diff hist +400 N Resgrp:comp-photo-dyn/mctdh90.56dv Fulvene Tutorial Created page with "=== Installation of the code === === [[Resgrp:comp-photo-dyn/mctdh90.56dv/input|Creating Input for Dynamics Calculations (CAS-SCF)..."