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Valentin Monev
vmonev@orgchm.bas.bg

I am running the latest version of firefly on the following hardware, which I believe could occur very often - an Intel Q9550 quadcore, 8GB RAM, two separate 1TB Samsung hard disks, under Windows Vista Ultimate 64. Your suggestions/comments on some input parameters for running mp2 calculations on such a system would be highly appreciated
(I am optimizing some molecules containing fused five-member rings containing boron - see attached zip file containing input and output, obtained on a dual core E8400 with 4GB RAM)

$system mklnp=? memory=268000000 max? $end
$mp2 method=1 dm2met=-1 thrdii=10 dm2met=-1 $end
$scf dirscf=.f.   since .true.  seems about three times slower!
$mp2 ioflgs(1)=65536,65536 ioflgs(3)=65536,65536 $end I haven't tested this.

$p2p p2p=.t. dlb=.t. xdlb=.t. $end  is this applicable?
$smp csmtx=.t. $end is this applicable?

$contrl icut=11 inttyp=hondo $end
$scf nconv=7 $end
$mp2grd tol1=1d-12 tol2=1d-12 $end

Thank you in advance. vm

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