On 10/6/2010 11:20 AM, Robert Hanson wrote:
just looked good. It's a cutoff for the psi function. I believe that's
unitless.
What I meant is that I assumed that values of r (in bohr) and Z (in
electron-charge units) are used to calculate psi. Is that correct?
Thanks,
PM
(for example 1s = (1/sqrt(pi))*Z^(3/2)*exp(-Zr)
On Wed, Oct 6, 2010 at 8:57 AM, Pshemak Maslak <p...@chem.psu.edu
<mailto:p...@chem.psu.edu>> wrote:
On 10/6/2010 9:24 AM, Robert Hanson wrote:
The Java console reports the cutoff. I think it's 0.05.
I found:
MOs 0.05
atomic orbitals 0.14
Is there a "graphical" rationale for selecting certain values?
Are these wavefunction values in atomic units?
Thanks,
PM
On Wed, Oct 6, 2010 at 8:12 AM, Pshemak Maslak <p...@chem.psu.edu
<mailto:p...@chem.psu.edu>> wrote:
I have a general question:
What are the default cutoff values for atomic and molecular
orbitals
isosurfaces generated by Jmol. Are they listed somewhere?
Thanks,
PM
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