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 <
[email protected]> 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 <
> [email protected]> 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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--
Robert M. Hanson
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St. Olaf College
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