Hi:
For calculation âGsolvation
of different dyes, I do optimization and frequency for a previously
calculated dye (at the same level) contains: 7 benzene rings, one positive
Oxygen,
and other negative Nitrogen, calculated at #B3LYP/6-31+G(d,p) opt freq
& Charge =0 Multiplicity =1, running on PC '' processor: corei7 &
RAM: 5 GB''.
The optimization were done
at ââ5
days 16 hours 14 minutes 48.0 secondsâ while, the frequency is stop without
error at this step
**** Warning!!: The
largest alpha MO coefficient is 0.12905893D+03
**** Warning!!: The
smallest alpha delta epsilon is 0.58262457D-01
Symmetrizing basis deriv
contribution to polar:
IMax=3 JMax=2 DiffMx=
0.00D+00
G2DrvN: will do 73
centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl=
3107 FMM=T I1Cent= 0.
FoFDir/FoFCou used for
L=0 through L=2. ''.
I add optcyc=400
SCF=XQC without
any progress, So does anyone have any Idea, how can i solve this problem to
calculate
frequency?
Regards,