Oh, I know what you mean. You have to set the cutoff differently for different orbitals. This is an absolute cutoff, not a percent. So the default cutoff of 0.14 is simply a starting point.

On Fri, Dec 24, 2010 at 11:30 AM, rspinney <rspinney@chemistry.ohio-state.edu> wrote:


Larger the effective charge in the nucleus, the smaller the atomic orbital.
Right?

Correct. The radial extent of the orbital should increase as n increases.
This is working correctly for the default Zeff=6 (i.e. using isosurface
phase atomicOrbital 1 0 0). When I tried for a hydrogen orbital (Zeff=1) the
2s is larger than the 1s as except, but the 3s, 4s ... are all smaller than
the 1s and getting smaller as n increases.

Rick

On Wed, Dec 22, 2010 at 12:50 PM, rspinney <
rspinney@chemistry.ohio-state.edu> wrote:

>  According to the documentation the command ?isosurface phase
> atomicOrbital 1 0 0 1 translucent 0.6;? should generate the 1s orbital for
> hydrogen, the fourth number behind atomicOrbital being the Zeff. I am
> getting very strange results for n>= 3. These orbitals are smaller then
the
> n=1 or n=2. I have tried this in 12.0.25 and 12.1.26 with the same
results.
> Any ideas on what may be wrong?
>
>
> Thanks, Rick


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