Dear All, A small piece of information posted for general use. I am now fairly convinced that for large calculations (e.g. 80 unique, 350 total) in MSR1a it is better to increase the number of memories that MSR1a uses, e.g. use in case.inm
MSR1a 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.20 mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 9999 12 idum, HISTORY For small calculations 8 is good, with 40-50 unique perhaps 10 memories (not 12) is better; I doubt that increasing this much more is useful unless you are doing vast calculations (200 unique) which is probably not viable anyway. N.B., I cannot prove this is optimal as this would require running the same calculation many times and I don't have the computer resources to do this. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
