Hello,
I'm using isosurface to display MOs and want to reproduce something like the
top left echoed info from the MO command. The Jmol docs note that
auxiliaryInfo.MO_ENERGY has the needed MO energy and I can see that it does by
running this:
print getProperty("auxiliaryInfo.models[1.1].MO_ENERGY[0]") // the [0]
is irrelevant
However, the output is not a single value. Rather, I get a dump of the
complete auxiliaryInfo data. Some of it looks like this:
Energy : -111.22545
EnergyString : -111.2254488670
dipole : {-0.0 0.0 0.125613}
fileName : c:/compchem/co/co114.5.out
fileType : gamessus
initialAtomCount : 2
initialBondCount : 0
moData :
calculationType : 3-STOG RHF ENERGY
energyUnits : a.u.
gaussians :
// values deleted for readability //
mos :
coefficients :
4.2200004E-4
-0.008318
0.0
0.0
-0.0071509997
0.994183
0.027348999
0.0
0.0
-0.006559
energy : -20.4158
symmetry : A
How do I grab the "energy:" value for this and other MOs?
Thanks,
George
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