Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

MP2 geomerty oscillation

Pavlo Solntsev

I have a problem with MP2 gradient. The basis set contains diffuse functions and the geometry is oscillating. I found the similar problem on the forum and tried to follow suggestions you provided earlier. I believe I already use high enough accuracy but no luck. Could you please advice me about possible actions I may take. Thanks.

$BASIS GBASIS=N311 Ngauss=6 ndfunc=1 npfunc=1
diffs=.t. diffsp=.t.   $END
 inttyp=hondo icut=13
itol=40 d5=.t.  mplevl=2 nzvar=1 icharg=0 $END
$STATPT NSTEP=100 opttol=1d-5 REGTOL(1)=1000,1000 $END
$scf nconv=7 dirscf=.t. $end
$zmat dlc=.t. auto=.t. nonvdw(1)=11,13,13,16,14,16  $end
$mp2 method=1 ncore=0 cutoff=1d-20 $end
$p2p p2p=.t. dlb=.t. mxbuf=2048 xdlb=.t. mixed=.t. $end
$smp  httfix=.f.  $end
$mp2grd tol1=1d-20 tol2=1d-20 $end
HONO  MP2/6-311++G(d,p) OPT
[ Previous ] [ Next ] [ Index ]           Tue Sep 15 '15 8:40pm
[ Reply ] [ Edit ] [ Delete ]           This message read 627 times