Make you a bet this is the first time anyone has ever created and displayed a molecular orbital using only JavaScript from scratch -- coordinates, basis functions, and coefficients. Actually, maybe in any way at all, come to think of it....
Command given was:
load cl2o.gamess;model 1.2;mo homo
:)
script 10 started
The Resolver thinks GamessUS
47 molecular orbitals read in model 2
Molecular dipole for model 2 = (0, 0, 0.31276600000000004)
31 molecular orbitals read in model 12
Molecular dipole for model 12 = (0, 0, 1.131565)
Molecular dipole for model 12 = (0, 0, 1.131514)
reading 36 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
12 models in this collection. Use getProperty "modelInfo" or getProperty
"auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
36 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds
automatically
loading j2s/org/jmol/shapesurface/MolecularOrbital.js
MO 21
Molecular orbital #21/47 3-21G(f,d) RHF OPTIMIZE
loading j2s/org/jmol/jvxl/readers/IsoMOReader.js
Using surface reader [org.jmol.jvxl.readers.IsoMOReader object]
3 atoms will be used in the surface calculation
Maximum number of voxels for index=0 exceeded (97) -- set to 80
isosurface resolution for axis 1 set to 8.263944098079417 points/Angstrom;
80 voxels
isosurface resolution for axis 2 set to 10 points/Angstrom; 66 voxels
isosurface resolution for axis 3 set to 10 points/Angstrom; 66 voxels
loading j2s/org/jmol/quantum/MOCalculation.js
generating isosurface data for MO using cutoff 0.05
Normalizing AOs: true slaters:false
QuantumCalculation:
origin = [-4.779799938201904,-3.25,-3.123189926147461]
steps = [0.12100759148597717,0.10000000149011612,0.10000000149011612]
origin(Bohr)= [-9.032464981079102,-6.141577243804932,-5.901942253112793]
steps(Bohr)= [0.22867000102996826,0.188971608877182,0.188971608877182]
counts= 80 66 66
calculation type: 3-21G(f,d) RHF OPTIMIZE OK.
Integrated density = 1.001844235143412
boundbox corners {-2.5048372143661517 -1.424836775918621
-0.7965675894024898} {2.5048331095310568 1.424838449627192
1.0581762018246192}
Script completed
Jmol._repaint jmolApplet0_object true
Jmol script terminated
loading j2s/org/jmol/rendersurface/MolecularOrbitalRenderer.js
script 11 started
Script completed
Jmol._repaint jmolApplet0_object true
Jmol script terminated
Rendering is unacceptably slow, and I have to look into why that is, but
there is certain to be some optimization that can be done there on the
JavaScript side.
Bob
--
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
<<attachment: jsmo.png>>
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