Pshemak,
Here's the radial calculation:
private float psi_Znuc = 1; // hydrogen
private double radialPart(double r) {
double rho = 2 * psi_Znuc * r / psi_n / A0;
double sum = 0;
for (int p = 0; p <= psi_n - psi_l - 1; p++)
sum += Math.pow(-rho, p) * rfactor[p];
return M
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 =
just looked good. It's a cutoff for the psi function. I believe that's
unitless.
On Wed, Oct 6, 2010 at 8:57 AM, Pshemak Maslak 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 orbi
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, O
The Java console reports the cutoff. I think it's 0.05.
On Wed, Oct 6, 2010 at 8:12 AM, Pshemak Maslak 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
>
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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