Thank you, Nico, for releasing 13.0.9 and 13.1.9.
The only new features in 13.1.9 involve the MO and isosurface MO commands.
It's an interesting idea suggested by Leonardo Jorge that
should have wider applications. Basically it allows one to see the
contribution to electron density by any subset of orbitals. Especially
interesting, I think, is the display for degenerate orbitals. This is
interesting
because it brings back the molecular symmetry inherent in a pair of
degenerate orbitals without necessarily showing the total overall electron
density. I added total electron density as well because that was relatively
easy to implement. That calculation does take some time, however, since it
has to calculate the electron density for each occupied orbital.
Bob
MO or (ISOSURFACE MO) DENSITY
-- electron density
-- same as MO [1] SQUARED
-- takes some time!
MO HOMO|LUMO|NEXT|PREV|[c1 n2 c2 n2...] SQUARED
-- Squares wave functions as it combines them.
-- That is, displays the collective electron density (if occupied)
-- if [...] is not given, groups orbitals by energy
-- examples:
load c6h6.smol;mo homo squared // displays symmetric squared sum of
two degenerate orbitals
load co2.smol; mo homo squared // displays cylindrical electron density
mo next squared // lumo, provided homo was just displayed
bug fixes:
bug fix: Molden reader tweaks
bug fix: Jmol application toolbar picking tool should not select none
bug fix: ellipsoid rendering fails
bug fix: translucent echo oddities in Jmol 13.1.8
bug fix: lost volume rendering in 13.1.8
bug fix: CASTEP density reader fails to reset origin to 0 0 0 in mapping
bug fix: UTF files with BOM (byte order marker) present not read correctly
bug fix: UTF files within GZIP or ZIP files not read correctly
bug fix: set picking draw no longer works in Jmol 13.0 or 13.1
bug fix: translucent echo backgrounds lost in 13.1.8
bug fix: select resno=@{n+3} fails in 12.2, 13.0, and 13.1
bug fix: isosurface AtomicOrbital broken in 13.1.8
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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