models[] is an array that starts with 1:
$ print getproperty("auxiliaryInfo.models[1].keys")
name
modelNumberDotted
fileHeader
modelNumber
fileName
dipole
modelFileNumber
moData
modelName
initialAtomCount
energy
Energy
modelProperties
initialBondCount
EnergyString
fileType
$ print getproperty("auxiliaryInfo.models[1].modata.keys")
mos
energyUnits
gaussians
calculationType
HOMO
isNormalized
shells
$ print getproperty("auxiliaryInfo.models[1].modata.HOMO")
21
$ print getproperty("auxiliaryInfo.models[1].modata.mos[21].keys")
energy
coefficients
So I would use:
$ print getproperty("auxiliaryInfo.models[1].modata.mos[21].energy")
-0.33896405
$ print getproperty("auxiliaryInfo.models[1].modata.mos[22].energy")
0.15117837
Yup, that's HOMO and LUMO.
On Fri, Jan 31, 2014 at 5:57 PM, Whitwell, George <[email protected]>wrote:
> 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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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
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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