WolframChemistry/ChemistryFunctions

WolframChemistry`ChemistryFunctions`

ImportComputationalChemistryData

ImportComputationalChemistryData [file]
	returns an association with data from the input file .

ImportComputationalChemistryData [file,"Elements"]
	returns a list of the available elements for the given input file.

ImportComputationalChemistryData [file,elem]
	returns the given element.

Import[file,"ComputationalChemistry"]
	imports the local or remote file.

Details and Options



Examples

(2)

Basic Examples

(2)

Find the available import elements from a computational chemistry output file:

In[1]:=

ImportComputationalChemistryData

["ExampleData/bisCWdhpe2Cl_13benz_c1_freq.log","Elements"]

Out[1]=

{PartialCharges,AtomCoordinates,AtomMasses,AtomicNumbers,NetCharge,CoreElectronCount,Enthalpy,Entropy,FreeEnergy,GeometryOptimizationConvergenceTargets,GeometryOptimizationValues,Gradients,MolecularOrbitalIndicesOfHOMO,MetaInformation,MolecularOrbitalEnergies,MolecularMultipoleMoments,Multiplicity,AtomCount,BasisFunctionCount,MolecularOrbitalCount,OptimizationDone,OptimizationStatus,PolarizabilitiesStaticOrDynamic,Pressure,RotationalConstants,SCFEnergies,SCFConvergenceTargets,SCFValues,TemperatureUsedForThermochemistry,CartesianDisplacementVectors,VibrationalForceConstants,VibrationalFrequencies,IRIntensities,ReducedMassesOfVibrations,VibrationalSymmetries,ZeroPointVibrationalEnergyCorrection,Molecule}

Import all available data from a Gaussian output file:

In[2]:=

ImportComputationalChemistryData

["ExampleData/bisCWdhpe2Cl_13benz_c1_freq.log"]

Out[2]=

Use the

Import

function to retrieve NWChem output from a URL:

In[1]:=

Import["https://raw.githubusercontent.com/cclib/cclib/master/data/NWChem/basicNWChem6.6/dvb_bomd_ks.out","ComputationalChemistry"]

Out[1]=