From f2f88ce976102a2c83afd5b131fb0868a145f7f3 Mon Sep 17 00:00:00 2001 From: David E Bernholdt Date: Wed, 29 Sep 1999 23:27:06 +0000 Subject: [PATCH] More details on how to run the examples provided --- examples/rimp2/README | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/examples/rimp2/README b/examples/rimp2/README index 438230db44..54e5e8d7d5 100644 --- a/examples/rimp2/README +++ b/examples/rimp2/README @@ -1,8 +1,22 @@ -$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