Pshemak,
Jmol 12.0.9, just released, doesn't fix the problem with atomic orbitals.
Actually, it made it worse. Sorry about that! I forgot to test it with
radial functions that approach 0 from below at infinity. The next release
will fix that; I'll let you know when I finish it.
By the way, which version of 11.8 were you using?
I did not find any difference between 12.0 and 11.8 regarding timing, but I
did notice that setting z_eff to 1.0 for an atomic orbital:
isosurface estrans2 cutoff 0.09 phase color darkred darkblue color
translucent atomicOrbital 2 0 0 1.0;
generates an unnecessarily VERY large grid, even for 11.8 and 11.6. In this
new version, that's limited to 40x40x40, which is fine for most work; you
can make it prettier (and slower) by adding RESOLUTION 6 or something to
that effect prior to the atomicOrbital parameter. This speeds up the
calculation immensely.
Also, contours: Yes, there are serious problems with contours in 12.0. I'm
looking into that.
4. 12.08 has difficulty in displaying jvxl file written by 11.8. It does
> it very slowly (several minutes) and --after finally loading -- the
>> model cannot be interacted with. I have encountered only one example of
>> this difficulty, and the jvxl file re-written with 12.08 Jmol works
>> fine. Could this have anything to do with the changes in the spartan
>> file reader? (my jvxl files are based on smol spartan files)
>>
>
> send me one of these JVXL files so I can see it, along with the model file.
> Best is if you
>
> write toBob.jmol
>
> and just send me that file.
>
>
>
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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