User contributions for Sdonald

24 March 2010

• 12:1012:10, 24 March 2010 diff hist +3 Scripts for NWChem No edit summary current
• 12:0712:07, 24 March 2010 diff hist +777 N Sin New page: go back to Scripts for NWChem #/bin/bash # information summary for NWchem calculations echo " " echo "********CALCULATION INFO********" grep 'General Information' -A 9 $1 | ... current
• 12:0612:06, 24 March 2010 diff hist +125 Scripts for NWChem No edit summary
• 12:0412:04, 24 March 2010 diff hist +189 Scripts for Gaussian No edit summary
• 12:0312:03, 24 March 2010 diff hist −190 Scripts No edit summary
• 12:0312:03, 24 March 2010 diff hist +6 Scripts for Gaussian No edit summary
• 12:0212:02, 24 March 2010 diff hist +842 N Si New page: go back to Scripts for Gaussian #/bin/bash echo "*********Charge and Multiplicity**********" grep "Charge =" $1 echo " " echo "*********basis functions**********" grep 'basi... current
• 12:0112:01, 24 March 2010 diff hist +195 N Scripts for Gaussian New page: go back to Scripts * Script to extract basic information about a gaussian job, like basis/method, symmetry, SCF energies, Convergence, Frequency info, No. of Negative eigenvalues etc....
• 11:5911:59, 24 March 2010 diff hist +35 Scripts →Useful scripts
• 11:5311:53, 24 March 2010 diff hist +964 N No2i New page: go back to Scripts for NWChem #! /usr/bin/awk -f ################################################# # # # no2i: extracts geometries f... current
• 11:5211:52, 24 March 2010 diff hist +272 Scripts for NWChem No edit summary
• 11:4811:48, 24 March 2010 diff hist +145 N Scripts for NWChem New page: go back to Scripts * AWK script to extract geometry and energy information from and NWChem calcualtion and put it into MOLDEN format n2x
• 11:4811:48, 24 March 2010 diff hist −90 Scripts →Useful scripts
• 11:4411:44, 24 March 2010 diff hist +68 N2x No edit summary current

23 March 2010

• 18:5918:59, 23 March 2010 diff hist +6 N2x No edit summary
• 18:5918:59, 23 March 2010 diff hist −8 N2x No edit summary
• 18:5618:56, 23 March 2010 diff hist +1,422 N N2x New page: #! /usr/bin/awk -f ################################################################# # # # n2x: extracts cartesian coordin...
• 18:5518:55, 23 March 2010 diff hist +123 Scripts →Useful scripts
• 18:4418:44, 23 March 2010 diff hist +2 RI-DFT input →Sample input for an RI-DFT calculation current
• 18:4318:43, 23 March 2010 diff hist +162 RI-DFT input →Sample input for an RI-DFT calculation
• 18:3518:35, 23 March 2010 diff hist −2 G09 →How to set up an RI-DFT calculation.
• 18:2818:28, 23 March 2010 diff hist +8 RI-DFT input No edit summary
• 18:2718:27, 23 March 2010 diff hist +56 G09 →How to set up an RI-DFT calculation.
• 18:2618:26, 23 March 2010 diff hist 0 RI-DFT input →Sample input for an RI-DFT calculation
• 18:2518:25, 23 March 2010 diff hist +3,623 N RI-DFT input New page: go back to GAUSSIAN == Sample input for an RI-DFT calculation == This example is more complicated, to show how to set up different aspects of the calculation in systems that use 2nd...
• 18:1118:11, 23 March 2010 diff hist +1,866 G09 No edit summary

12 March 2010

• 13:0213:02, 12 March 2010 diff hist +276 Tmole.sub No edit summary
• 12:5912:59, 12 March 2010 diff hist +2 Tmole.sub HowTo →HowTo modify the script
• 12:5812:58, 12 March 2010 diff hist +304 Tmole.sub HowTo →HowTo modify the script
• 12:4912:49, 12 March 2010 diff hist −8 Tmole.sub HowTo →HowTo modify the script
• 12:4812:48, 12 March 2010 diff hist +31 Tmole.sub HowTo →HowTo modify the script
• 12:4712:47, 12 March 2010 diff hist +48 Tmole.sub HowTo →Calling the correct program/script in tmole.sub
• 12:4512:45, 12 March 2010 diff hist +711 Tmole.sub HowTo →HowTo modify the script
• 12:4212:42, 12 March 2010 diff hist +1 TURBOMOLE →Defining environment variables and visualizing the output current
• 12:4212:42, 12 March 2010 diff hist +1 TURBOMOLE →Sending jobs via the queue system
• 12:4112:41, 12 March 2010 diff hist +304 TURBOMOLE No edit summary
• 12:3412:34, 12 March 2010 diff hist −883 Tmole.sub HowTo No edit summary
• 12:0712:07, 12 March 2010 diff hist +738 Tmole.sub HowTo →Basic Turbomole operation
• 12:0112:01, 12 March 2010 diff hist +31 Tmole.sub HowTo No edit summary
• 12:0012:00, 12 March 2010 diff hist +12 Tmole.sub HowTo →Basic Turbomole operation
• 12:0012:00, 12 March 2010 diff hist +1,404 N Tmole.sub HowTo New page: Go back to [http://aliga.iciq.es/wiki/index.php/TURBOMOLE TURBOMOLE] == Basic Turbomole operation == Turbomole runs using MPI, and so can be run in parallel over several nodes, depending...
• 11:4011:40, 12 March 2010 diff hist +70 Tmole.sub No edit summary
• 11:3811:38, 12 March 2010 diff hist +396 N Tmole.sub New page: #!/bin/bash #$ -cwd #$ -pe cq4m4_mpi 8 #$ -R y #$ -masterq cq4m4.q #Setup Turbomole environment export PARNODES=8 export PARA_ARCH=MPI export HOSTS_FILE=$TMPDIR/machines e...
• 11:3511:35, 12 March 2010 diff hist −58 TURBOMOLE →Sending jobs via the queue system
• 11:3211:32, 12 March 2010 diff hist +15 TURBOMOLE →Sending jobs via the queue system
• 11:2911:29, 12 March 2010 diff hist −12 TURBOMOLE →Sending jobs via the queue system
• 11:2911:29, 12 March 2010 diff hist +13 TURBOMOLE →Sending jobs via the queue system
• 11:2811:28, 12 March 2010 diff hist −20 TURBOMOLE →Defining environment variables and visualizing the output
• 11:2511:25, 12 March 2010 diff hist +532 TURBOMOLE No edit summary
• 11:1811:18, 12 March 2010 diff hist 0 TURBOMOLE →Sending and preparing input files