QuantumChemistry
AOLabels
label for each atomic orbital consisting of the atomic symbol and the orbital name
Calling Sequence
Parameters
Description
Examples
AOlabels(molecule, method)
molecule
-
list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
method
(optional) method = name/procedure where name is one of 'HartreeFock' (default), 'DensityFunctional','RDMFunctional', 'ActiveSpaceCI', 'ActiveSpaceSCF', 'CoupledCluster', 'FullCI', 'MP2', 'Variational2RDM','Parametric2RDM', 'ContractedSchrodinger'
options
(optional) equation(s) of the form option = value where option is any valid option of the chosen method
The procedure returns the AO labels as a vector of strings where each string gives the atomic symbol and the orbital name.
withQuantumChemistry:
Computation of the AO labels of hydrogen peroxide with the Hartree-Fock method:
mol≔ O, 0.7247, 0, 0, O, −0.7247, 0, 0, H, 0.8233, −0.7, −0.6676,H, −0.8233, −0.6175, 0.7446;
mol≔O,0.72470000,0,0,O,−0.72470000,0,0,H,0.82330000,−0.70000000,−0.66760000,H,−0.82330000,−0.61750000,0.74460000
output≔ AOLabelsmol, method='HartreeFock';
output1..6;
0 O 1s0 O 2s0 O 2px0 O 2py0 O 2pz1 O 1s
output7..12;
1 O 2s1 O 2px1 O 2py1 O 2pz2 H 1s3 H 1s
See Also
HartreeFock DensityFunctional RDMFunctional MP2 CoupledCluster FullCI ActiveSpaceCI ActiveSpaceSCF Variational2RDM Parametric2RDM ContractedSchrodinger
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