Thanks - that's the first thing I tried - converges with a few wobbles to the default tolerances OK. Its tighter convergence that's the problem. Default tolerance input that works:
start pph3
title "pph3_b3lyp_geopt"
geometry
P -3.713660928 0.351054097 0.037286269
C -6.649692214 -2.133008992 1.575646657
C -6.222172123 -3.389817417 1.147037234
C -6.005088028 0.679288631 -3.400687061
C -5.908172551 -0.995195128 1.260116950
C -5.512134967 0.226320773 -2.175844397
C -5.449804405 1.803638880 -4.008524273
C -5.596383802 3.535350683 1.914648679
C -5.045544006 -3.505378815 0.407167758
C -5.225165145 2.601329425 0.946361695
C -5.005811898 3.508719546 3.177077924
C -4.727374223 -1.103878526 0.513282776
C -4.451491488 0.891641308 -1.550503434
C -4.391076752 2.472232308 -3.390625536
C -4.296047045 -2.371114318 0.096008600
C -4.253656716 1.634764064 1.232122029
C -4.035750325 2.547912057 3.467446137
C -3.887161750 2.014357455 -2.176229908
C -3.653950101 1.621140823 2.500155254
H -7.568879310 -2.035837991 2.160941822
H -6.833842727 0.149176660 -3.879148412
H -6.804767863 -4.281646504 1.396345017
H -6.355603519 4.287006732 1.678968699
H -6.250730603 -0.014453614 1.601439412
H -5.960106959 -0.651645601 -1.703003121
H -5.840242253 2.159647543 -4.966415475
H -5.696943742 2.628115260 -0.039694779
H -5.299476994 4.240120622 3.935868778
H -4.700521639 -4.489583018 0.076522215
H -3.947887589 3.353512732 -3.863880904
H -3.357640975 -2.463152092 -0.458659874
H -3.565124159 2.525902941 4.454923285
H -3.042988930 2.526941863 -1.706783934
H -2.879206005 0.880135215 2.719565283
end
driver
maxiter 500
end
basis spherical
P library Def2-SV(P)
C library Def2-SV(P)
H library Def2-SV(P)
end
dft
tolerances tight
iterations 100
xc becke88 1.0 lyp 1.0
direct
end
task dft optimize
Quote:Bert Apr 10th 4:45 pmMy first recommendation is to run it with all the defaults:
driver
maxiter 500
end
basis spherical
P library Def2-SV(P)
C library Def2-SV(P)
H library Def2-SV(P)
end
dft
tolerances tight
iterations 100
xc becke88 1.0 lyp 1.0
direct
end
task dft optimize
After that, I'll need a full input deck to see what is going on.
Bert
|