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ContractedSchrodinger - Maple Help
The initial guess for the 2-RDM for the solution of the ACSE is computed by a complete-active-space (CAS) calculation using the orbitals and electrons set by ...
ActiveSpaceSCF - Maple Help
-. Vector -- energies of the molecular orbitals ; -. Vector -- string label for each atomic orbital consisting of the atomic symbol and the orbital name ; -. list ...
TransitionOrbitalPlot - Maple Help
... orbital (right), both of which are associated with the same singular value. The natural transition orbitals reveal the most significant orbitals (those with ...
AtomicStructure - Maple Help
The 2px, 2py, and 2pz orbitals have a probability density of zero at the nucleus. You can click on the orbital plots and rotate them! > ...
ActiveSpaceCI - Maple Help
QuantumChemistry ActiveSpaceCI A configuration interaction (CI) method, operating on a subset of orbitals known as the active space Calling Sequence ...
MP2 - Maple Help
Matrix -- coefficients expressing molecular orbitals (columns) in terms of atomic orbitals (rows). -. Vector -- molecular orbital occupations. -. Array -- two ...
RDMFunctional - Maple Help
... orbitals. -. Vector -- string labels of the irreducible representations of the molecular orbitals ... orbital consisting of the atomic symbol and the orbital name.
HartreeFockMethod - Maple Help
... orbitals. The optimized orbitals at the energy minimum are known as Hartree-Fock (molecular) orbitals. The wedge product of the lowest N spin orbitals ...
FullCI - Maple Help
QuantumChemistry FullCI A configuration interaction (CI) method, operating on all of the orbitals Calling Sequence Description Outputs References Examples ...
MolecularOrbitals - Maple Help
... orbitals. A linear combination of H1s and F2pz orbitals creates a bonding σ orbital and antibonding σ∗ orbital. The remaining F1s, F2s, F2px, and F2py ...

 

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