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automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before. |
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| .. | ||
| c2h6-ri00.nwc | ||
| c2h6-ri00.out | ||
| c2h6-rifc00.nwc | ||
| c2h6-rifc00.out | ||
| c2h6-rifc01.nwc | ||
| c2h6-rifc01.out | ||
| c2h6-rifc02.nwc | ||
| c2h6-rifc02.out | ||
| c2h6-scf.nwc | ||
| fit.lib | ||
| h2o-rifc02.nwc | ||
| h2o-rifc02.out | ||
| h2o-scf.nwc | ||
| hf-rifc02.nwc | ||
| hf-rifc02.out | ||
| hf-scf.nwc | ||
| README | ||
$Id$ Here are a few small examples of RI-MP2 calculations, along with the associated SCF input decks. Most of them freeze a couple of core orbitals, but one of the C2H6 ones doesn't. They all take the fitting basis sets from fit.lib. First run the *-scf.nwc calculation, then run any of the corresponding *-ri*.nwc calculations. The numbers used at the end of the input deck names (00, 01, 02) indicate the use of different fitting basis sets, and you should be able to run more than one such calculation without re-doing the SCF calculation. Note, however, that frozen core specifications (*-rifc*.nwc jobs) stay in the .db file, and so will effect future calculations restarted from the same .db file. This means if you run the sequence c2h6-scf.nwc, c2h6-rifc00.nwc, c2h6-ri00.nwc the frozen core directive from the second job will also effect the third one! The simplest approach is to do any all-electron calculations BEFORE any of the frozen core ones. These jobs were run on an SGI PowerChallenge (1 CPU) 12 February 1997