HelpDatabase2025_04.08.25

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Quantum Chemistry Package: Help Database

makehelp

Create Database

Add to Database (package)

Add to Database (updates)

Add to Database (curricula)

Add to Database (lessons)

Add to Database (lessons/art)

Add to Database (QuantumComputing subpackage)

makehelp

>	unprotect(makehelp);

makehelp := proc(nm::{name,string},\
file::{name,string},\
lib::{name,string},\
{aliases::(list({name,string})) := [],\
browser::(list({name,string})) := NULL,\
product::string := "Quantum Chemistry",\
showhelp::truefalse := true},` $`)
option `Copyright (c) 1995 by Waterloo Maple Inc. All rights reserved.`;
local textobject,line,nmnm;
global libname;
textobject := NULL;
line := readline(file);
while line<>0 do
  if length(line)<=10 then
    line := `` || line || `   `;
  end if;
  textobject := textobject,line;
  line := readline(file)
end do;
textobject := TEXT(textobject);
if type(nm,'indexed') then
  nmnm := sprintf(`%A,%A`,op(0,nm),op(nm))
else
  nmnm := nm
end if;
if not FileTools:-Exists(lib) then
  HelpTools:-Database:-Create(lib)
end if;
HelpTools:-HelpCallUI('insert', 'topic'=nmnm, 'library'=lib, 'text'=textobject, ':-aliases'=map(convert,aliases,'string'),
':-product'=product);
if browser<>NULL then
  HelpTools:-HelpCallUI('insert', 'topic'=nmnm, 'library'=lib, ':-browser'=map(convert,browser,'string'), ':-product'=product)
end if;
if not LibraryTools:-IsActiveLibrary(lib) then
  libname := libname,lib
end if;
if showhelp then
  help(nmnm)
else
  return NULL
end if
end proc:

Create Database

>	dir0 := "C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages";

$dir0 ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages$

(2.1)

>	dir := cat(dir0,"/makehelp");

$dir ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/makehelp$

(2.2)

>	helpfile := cat(dir,"/QuantumChemistry.help");

$helpfile ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/makehelp/QuantumChemistry.help$

(2.3)

>	if FileTools:-Exists(helpfile) then FileTools:-Remove(helpfile) fi;

>	HelpTools:-Database:-Create(helpfile);

$C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/makehelp/QuantumChemistry.help$

(2.4)

>	HelpTools:-Database:-Add(helpfile);

$[C:\Program Files\Maple 2025\lib\maple.help, C:\Program Files\Maple 2025\lib\maple_ja.help, C:\Users\david\maple\toolbox\2025\QuantumChemistry\lib\QuantumChemistry.help]$

(2.5)

>	libname := dir,libname;

$libname ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/makehelp, C:\Program Files\Maple 2025\lib, C:\Users\david\maple\toolbox\2025\QuantumChemistry\lib$

(2.6)

Add to Database (package)

>	dir2 := cat(dir0,"/package");

$dir2 ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/package$

(3.1)

>	pkg := "QuantumChemistry/";

$pkg ≔ QuantumChemistry/$

(3.2)

>	topic := "Toolboxes","Quantum Chemistry";

$topic ≔ Toolboxes, Quantum Chemistry$

(3.3)

>	wrks := remove(has,FileTools:-ListDirectory(dir2),"PDF");

$wrks ≔ [ActiveSpaceCI.mw, ActiveSpaceSCF.mw, AOIntegrals.mw, AOLabels.mw, AtomicData.mw, Basis.mw, BondAngles.mw, BondDistances.mw, Charges.mw, ChargesPlot.mw, Chat.mw, ContractedSchrodinger.mw, Copyright.mw, CorrelationEnergy.mw, CoupledCluster.mw, DensityFunctional.mw, DensityPlot3D.mw, Dipole.mw, DipolePlot.mw, Energy.mw, ExcitationEnergies.mw, ExcitationSpectra.mw, ExcitationSpectraPlot.mw, ExcitedStateEnergies.mw, ExcitedStateSpins.mw, ExcitonDensityPlot.mw, ExcitonPopulations.mw, ExcitonPopulationsPlot.mw, FullCI.mw, Functionals.mw, GeometryOptimization.mw, GhostAtoms.mw, HartreeFock.mw, Interactive.mw, Isotopes.mw, LiteratureSearch.mw, LocalOrbitals.mw, MOCoefficients.mw, MODiagram.mw, MOEnergies.mw, MOIntegrals.mw, MolecularData.mw, MolecularDictionary.mw, MolecularGeometry.mw, MOOccupations.mw, MOOccupationsPlot.mw, MOSymmetries.mw, MP2.mw, NuclearEnergy.mw, NuclearGradient.mw, OscillatorStrengths.mw, Overview.mw, Parametric2RDM.mw, PlotMolecule.mw, Populations.mw, Purify2RDM.mw, RDM1.mw, RDM2.mw, RDMFunctional.mw, ReadXYZ.mw, Restore.mw, RTM1.mw, Save.mw, SaveXYZ.mw, SearchBasisSets.mw, SearchFunctionals.mw, SkeletalStructure.mw, Solvent.mw, SolventDatabase.mw, Thermodynamics.mw, TransitionDipolePlot.mw, TransitionDipoles.mw, TransitionOrbitalPlot.mw, TransitionOrbitals.mw, Tutorial.mw, Variational2RDM.mw, VibrationalModeAnimation.mw, VibrationalModes.mw, Video.mw]$

(3.4)

>	topics := map2(StringTools:-Subs,".mw"="",wrks);

$topics ≔ [ActiveSpaceCI, ActiveSpaceSCF, AOIntegrals, AOLabels, AtomicData, Basis, BondAngles, BondDistances, Charges, ChargesPlot, Chat, ContractedSchrodinger, Copyright, CorrelationEnergy, CoupledCluster, DensityFunctional, DensityPlot3D, Dipole, DipolePlot, Energy, ExcitationEnergies, ExcitationSpectra, ExcitationSpectraPlot, ExcitedStateEnergies, ExcitedStateSpins, ExcitonDensityPlot, ExcitonPopulations, ExcitonPopulationsPlot, FullCI, Functionals, GeometryOptimization, GhostAtoms, HartreeFock, Interactive, Isotopes, LiteratureSearch, LocalOrbitals, MOCoefficients, MODiagram, MOEnergies, MOIntegrals, MolecularData, MolecularDictionary, MolecularGeometry, MOOccupations, MOOccupationsPlot, MOSymmetries, MP2, NuclearEnergy, NuclearGradient, OscillatorStrengths, Overview, Parametric2RDM, PlotMolecule, Populations, Purify2RDM, RDM1, RDM2, RDMFunctional, ReadXYZ, Restore, RTM1, Save, SaveXYZ, SearchBasisSets, SearchFunctionals, SkeletalStructure, Solvent, SolventDatabase, Thermodynamics, TransitionDipolePlot, TransitionDipoles, TransitionOrbitalPlot, TransitionOrbitals, Tutorial, Variational2RDM, VibrationalModeAnimation, VibrationalModes, Video]$

(3.5)

for k to nops(wrks) do
  if topics[k]="Overview" then
    makehelp(cat(pkg,topics[k]), cat(dir2,"/",wrks[k]), helpfile, browser=[topic,topics[k]], showhelp=false, aliases=["Quantum Chemistry", "QuantumChemistry", "quantum chemistry", "quantumchemistry"]);
  else
    makehelp(cat(pkg,topics[k]), cat(dir2,"/",wrks[k]), helpfile, browser=[topic,topics[k]], showhelp=false);
  fi;
od;

>	#help(pkg);

Add to Database (updates)

>	dir2 := cat(dir0,"/updates");

$dir2 ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/updates$

(4.1)

>	pkg := "QuantumChemistry/";

$pkg ≔ QuantumChemistry/$

(4.2)

>	topic2 := topic,"Updates";

$topic2 ≔ Toolboxes, Quantum Chemistry, Updates$

(4.3)

>	wrks := remove(has,FileTools:-ListDirectory(dir2),"PDF");

$wrks ≔ [WhatsNew2020.mw, WhatsNew2021.mw, WhatsNew2022.mw, WhatsNew2023.mw, WhatsNew2024.mw, WhatsNew2025.mw]$

(4.4)

>	topics := map2(StringTools:-Subs,".mw"="",wrks);

$topics ≔ [WhatsNew2020, WhatsNew2021, WhatsNew2022, WhatsNew2023, WhatsNew2024, WhatsNew2025]$

(4.5)

>	for k to nops(wrks) do makehelp(cat(pkg,topics[k]), cat(dir2,"/",wrks[k]), helpfile, browser=[topic2,topics[k]], showhelp=false); od;

>	#help(pkg);

Add to Database (curricula)

>	dir2 := cat(dir0,"/courses/curricula");

$dir2 ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/courses/curricula$

(5.1)

>	pkg := "QuantumChemistry/";

$pkg ≔ QuantumChemistry/$

(5.2)

>	topic2 := topic,"Courses","Curricula";

$topic2 ≔ Toolboxes, Quantum Chemistry, Courses, Curricula$

(5.3)

>	wrks := remove(has,FileTools:-ListDirectory(dir2),"PDF");

$wrks ≔ [APChemistry.mw, ChemistryOfArt.mw, ComputationalChemistry.mw, GeneralChemistry.mw, PhysicalChemistry-Quantum.mw, PhysicalChemistry-StatisticalThermodynamics.mw, Physics-Quantum.mw, Physics-StatisticalThermodynamics.mw, QuantumChemistry.mw]$

(5.4)

>	topics := map2(StringTools:-Subs,".mw"="",wrks);

$topics ≔ [APChemistry, ChemistryOfArt, ComputationalChemistry, GeneralChemistry, PhysicalChemistry-Quantum, PhysicalChemistry-StatisticalThermodynamics, Physics-Quantum, Physics-StatisticalThermodynamics, QuantumChemistry]$

(5.5)

>	for k to nops(wrks) do makehelp(cat(pkg,topics[k]), cat(dir2,"/",wrks[k]), helpfile, browser=[topic2,topics[k]], showhelp=false); od;

>	#help(pkg);

Add to Database (lessons)

>	dir2 := cat(dir0,"/courses/lessons");

$dir2 ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/courses/lessons$

(6.1)

>	pkg := "QuantumChemistry/";

$pkg ≔ QuantumChemistry/$

(6.2)

>	topic2 := topic,"Courses","Lessons";

$topic2 ≔ Toolboxes, Quantum Chemistry, Courses, Lessons$

(6.3)

>	wrks := remove(has,remove(has,FileTools:-ListDirectory(dir2),"PDF"),"art");

$wrks ≔ [AtomicStructure.mw, BlackbodyRadiation.mw, Boltzmann.mw, ChemicalBonding.mw, CorrelationEnergies.mw, DFT.mw, Enthalpy.mw, Entropy&FreeEnergy.mw, FermiGoldenRule.mw, GeometryOptimizations.mw, HarmonicOscillator.mw, HartreeFockMethod.mw, HeatCapacity.mw, HuckelTheory.mw, KoopmansTheorem.mw, MaxwellBoltzmann.mw, MBPT2.mw, MolecularIEs.mw, MolecularOrbitals.mw, ParticleInBox-Dyes.mw, ParticleInBox.mw, PeriodicTrends-IEs.mw, PhotoelectricEffect.mw, QuantumComputingIntro.mw, StatisticalThermodynamics.mw, ThermodynamicsOfCombustion.mw, TransitionsInButadiene.mw, Variational2RDMTheory.mw, VariationalTheorem.mw, VibrationalSpectroscopy-PES.mw, VibrationalSpectroscopy.mw, VSEPR.mw]$

(6.4)

>	topics := map2(StringTools:-Subs,".mw"="",wrks);

$topics ≔ [AtomicStructure, BlackbodyRadiation, Boltzmann, ChemicalBonding, CorrelationEnergies, DFT, Enthalpy, Entropy&FreeEnergy, FermiGoldenRule, GeometryOptimizations, HarmonicOscillator, HartreeFockMethod, HeatCapacity, HuckelTheory, KoopmansTheorem, MaxwellBoltzmann, MBPT2, MolecularIEs, MolecularOrbitals, ParticleInBox-Dyes, ParticleInBox, PeriodicTrends-IEs, PhotoelectricEffect, QuantumComputingIntro, StatisticalThermodynamics, ThermodynamicsOfCombustion, TransitionsInButadiene, Variational2RDMTheory, VariationalTheorem, VibrationalSpectroscopy-PES, VibrationalSpectroscopy, VSEPR]$

(6.5)

>	for k to nops(wrks) do makehelp(cat(pkg,topics[k]), cat(dir2,"/",wrks[k]), helpfile, browser=[topic2,topics[k]], showhelp=false); od;

Add to Database (lessons/art)

>	dir2 := cat(dir0,"/courses/lessons/art");

$dir2 ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/courses/lessons/art$

(7.1)

>	pkg := "QuantumChemistry/";

$pkg ≔ QuantumChemistry/$

(7.2)

>	topic2 := topic,"Courses","Lessons","Art";

$topic2 ≔ Toolboxes, Quantum Chemistry, Courses, Lessons, Art$

(7.3)

>	wrks := remove(has,FileTools:-ListDirectory(dir2),"PDF");

$wrks ≔ [Absorption&Quantization.mw, AbsorptionSpectra.mw, Color&Absorption.mw, ColorPerception.mw, ColorSpaces.mw, ColorVisionDeficiency.mw, EMSpectrum.mw, Photons&Energy.mw, Pigments&Dyes.mw, QuantumChemistryOfDyes.mw]$

(7.4)

>	topics := map2(StringTools:-Subs,".mw"="",wrks);

$topics ≔ [Absorption&Quantization, AbsorptionSpectra, Color&Absorption, ColorPerception, ColorSpaces, ColorVisionDeficiency, EMSpectrum, Photons&Energy, Pigments&Dyes, QuantumChemistryOfDyes]$

(7.5)

>	for k to nops(wrks) do makehelp(cat(pkg,topics[k]), cat(dir2,"/",wrks[k]), helpfile, browser=[topic2,topics[k]], showhelp=false); od;

Add to Database (QuantumComputing subpackage)

>	dir2 := cat(dir0,"/qcomputing");

$dir2 ≔ C:/Users/david/Documents/My Maple/Maple 21/QCT2025/HelpPages/qcomputing$

(8.1)

>	pkg := "QuantumChemistry/QuantumComputing/";

$pkg ≔ QuantumChemistry/QuantumComputing/$

(8.2)

>	topic := "Toolboxes","Quantum Chemistry","Quantum Computing";

$topic ≔ Toolboxes, Quantum Chemistry, Quantum Computing$

(8.3)

>	wrks := remove(has,FileTools:-ListDirectory(dir2),"PDF");

$wrks ≔ [ConvertDirac.mw, Gate.mw, InitialState.mw, MeasureState.mw, Overview.mw, PrepareState.mw, QubitPopulations.mw, QubitPopulationsPlot.mw]$

(8.4)

>	topics := map2(StringTools:-Subs,".mw"="",wrks);

$topics ≔ [ConvertDirac, Gate, InitialState, MeasureState, Overview, PrepareState, QubitPopulations, QubitPopulationsPlot]$

(8.5)

for k to nops(wrks) do
  if topics[k]="Overview" then
    makehelp(cat(pkg,topics[k]), cat(dir2,"/",wrks[k]), helpfile, browser=[topic,topics[k]], showhelp=false, aliases=["Quantum Computing", "QuantumComputing", "quantum computing", "quantumcomputing"]);
  else
    makehelp(cat(pkg,topics[k]), cat(dir2,"/",wrks[k]), helpfile, browser=[topic,topics[k]], showhelp=false);
  fi;
od;

>	HelpTools:-Database:-SetAttribute(helpfile,'readonly',true);

>	#help(pkg);

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