I've been trying to calculate vertical ionization potentials (IP) and electron affinities (EA) for a bunch of prostaglandin derivatives (23-25 heavy atoms). My calculation setup in Gaussian09 looks mostly like that:
# opt=(tight,maxcycle=1000) freq=noraman cphf=noread b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine scf=maxcycle=1000
As you can guess, I have been struggling with converging the geometry and finding the stationary point for my molecules. Some were kind of stubborn and wouldn't converge, so in desperation I increased the Maxcycle
values for Opt
and SCF
from a 1000
up to 5000
, and I succeeded with some of them. Now, my question is if I need to recalculate all other prostaglandins that have already nicely converged with lower Opt(Maxcycle)
or SCF(Maxcycle)
options (I used them in different combinations like 1000
, 3000
and 5000
)? The thing is that I want to be able to objectivelly compare the IP and EA values between different derivatives.
I am concerned because I remember that someone told me that if I went for SCF=QC
option I would need to recalculate the whole set of molecules with the same keyword option. However, as far as I know SCF=QC
is like a substantial change in the setup as it uses another algorithm for calculations. Hopefully, changing the SCF(Maxcycle)
value is not that dramatic, is it? How about SCF=Verytight
- would it demand recalculating everything or not?
Another thing that bothers me is Opt=Tight
. What if I decided to go for Opt=Verytight
. Would I need then to recalculate all of the molecules with the same setting?
And lastly, what if I changed Integral(grid=ultrafine)
to Integral(grid=ultrafine, acc2e=12)
which is supposedly the most precise approach?