[Jmol-users] orbital isosurface default cutoff values

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 -- Beautiful is writing same markup. Internet

Re: [Jmol-users] orbital isosurface default cutoff values

The Java console reports the cutoff. I think it's 0.05. On Wed, Oct 6, 2010 at 8:12 AM, Pshemak Maslak 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?

[Jmol-users] Survey on educational uses of molecular visualization

Dear Colleagues, Many of us use Molecular Visualization as we teach our courses. If so, it is likely that we have discussed our approaches with friends and colleagues over the Internet and as we gather at conferences. Bob Bateman, Lea Michel and I have created a survey for the molecular

Re: [Jmol-users] orbital isosurface default cutoff values

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,

Re: [Jmol-users] orbital isosurface default cutoff values

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 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

Re: [Jmol-users] Can't visualize molecular orbitals from GAMESS(US) output

That is what I am doing. If I open a log file of a frequency only calculation (i.e. no optimization then there is only one set of MOs and they correspond to the MOs of the optimized structure. Thanks again for all your help. On Tue, Oct 5, 2010 at 3:35 PM, Robert Hanson hans...@stolaf.edu

Re: [Jmol-users] orbital isosurface default cutoff values

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 =

Re: [Jmol-users] drawing cones

On 10/4/2010 1:14 PM, Robert Hanson wrote: yes, I think so. Just adjust the vector parameters to make it any size you want. The top of the jvxl file with the cone: [...] functionXY curveAsStringXY -2 -5.0 -5.0 -5.0 ANGSTROMS /jvxlFileTitle jvxlVolumeData origin={-5.0 -5.0 -5.0} changing