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More details on how to run the examples provided

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David E Bernholdt 1999-09-29 23:27:06 +00:00
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$Id: README,v 1.2 1997-02-17 23:58:27 gg502 Exp $
$Id: README,v 1.3 1999-09-29 23:27:06 gg502 Exp $
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