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4 Quantum Chemistry Toolbox
4.1 Introduction to the Quantum Chemistry Toolbox
Overview
The Maple Quantum Chemistry Toolbox is a comprehensive, easy-to-use environment for the parallel computation of the electronic energies and properties of molecules.
Features of this toolbox include:
Define molecules instantly from a database of 96+ million molecules
Run quantum computations with well-known electronic structure methods as well as recently developed, advanced methods for cutting-edge research
Analyze molecular energies and properties through publication-quality, 2-D and 3-D plots and animations.
The Quantum Chemistry Toolbox is designed and implemented by RDMChem LLC, which was founded to develop the next generation of computational chemistry software with applications to engineering, molecular biology, and physics. While conventional wave function methods scale exponentially with the size of the molecule, the Toolbox achieves a low, polynomial computational scaling through recently developed reduced density matrix (RDM) methods. These methods enable the computation of strongly correlated molecules and materials that were previously inaccessible. They are capable of providing chemists, physicists, and materials scientists with the ability to predict and design novel molecules and materials for applications across the sciences.
Requirements
Before installing the Quantum Chemistry Toolbox, you must install and activate Maple 2024. For details and installation instructions, see the Install.html file on the product disc.
You need a purchase code to activate the Quantum Chemistry Toolbox. This code has been emailed to you. If you have not received your purchase code, contact Maplesoft Customer Service at custservice@maplesoft.com, or the Maplesoft office or reseller in your region (visit http://www.maplesoft.com/contact/).
4.2 Getting Started with the Quantum Chemistry Toolbox
Initialization
To start using the Quantum Chemistry Toolbox, open a new Maple window and load the Quantum Chemistry Toolbox commands by using the following command.
withQuantumChemistry;
AOLabels,ActiveSpaceCI,ActiveSpaceSCF,AtomicData,BondAngles,BondDistances,Charges,ChargesPlot,ContractedSchrodinger,CorrelationEnergy,CoupledCluster,DensityFunctional,DensityPlot3D,Dipole,DipolePlot,Energy,ExcitationEnergies,ExcitationSpectra,ExcitationSpectraPlot,ExcitedStateEnergies,ExcitedStateSpins,ExcitonDensityPlot,ExcitonPopulations,ExcitonPopulationsPlot,FullCI,GeometryOptimization,HartreeFock,Interactive,Isotopes,MOCoefficients,MODiagram,MOEnergies,MOIntegrals,MOOccupations,MOOccupationsPlot,MOSymmetries,MP2,MolecularData,MolecularDictionary,MolecularGeometry,NuclearEnergy,NuclearGradient,OscillatorStrengths,Parametric2RDM,PlotMolecule,Populations,Purify2RDM,RDM1,RDM2,RTM1,ReadXYZ,Restore,Save,SaveXYZ,SearchBasisSets,SearchFunctionals,SkeletalStructure,SolventDatabase,Thermodynamics,TransitionDipolePlot,TransitionDipoles,TransitionOrbitalPlot,TransitionOrbitals,Variational2RDM,VibrationalModeAnimation,VibrationalModes,Video
Set the global variable, Digits to 15 (double precision) rather than 10 (default):
Digits≔15:
For an introduction to the Quantum Chemistry package, including detailed examples, see QuantumChemistry,Tutorial.
Help with Quantum Chemistry
For help with the commands in the Quantum Chemistry Toolbox, see the QuantumChemistry,Overview help page.
In addition, a video tutorial is available. See the QuantumChemistry,Video help page for details.
4.3 Working with the Quantum Chemistry Toolbox
The examples in the next section demonstrate some everyday uses of the Quantum Chemistry Toolbox, and the ways in which the commands work together. More examples are available on the QuantumChemistry,Tutorial page.
Examples
withQuantumChemistry:
The geometry of the hydrogen fluoride (HF) molecule is entered as a Maple list of lists.
hf≔H,0,0,−0.48,F,0,0,0.48;
hf≔H,0,0,−0.48000000,F,0,0,0.48000000
Calculate the energy of hydrogen fluoride (HF), from the Hartree-Fock method using the QuantumChemistry,Energy command.
Energyhf,method=HartreeFock;
−98.57282092
Use the QuantumChemistry,PlotMolecule command to visualize the geometry of hydrogen fluoride.
PlotMoleculehf
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