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Search Results:
Orbitals
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 ...
End of results.
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