Manual:ANALYZE:Sample inputs
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Print all orbitals in fermion irrep 1 and some in irrep 2, large components only and using AO and not the SO basis:
**ANALYZE .PRIVEC *PRIVEC .VECPRI # what molecular orbitals to print all -4..2,4 .PRICMP # print only large components 1 0 .AOLAB # use AO basis
Mulliken population analysis defining labels for each atomic shell and specifying orbital to analyze:
**ANALYZE .MULPOP *MULPOP .LABDEF # redefinition of labels 3 H(s) 1 H(p) 2..4 H(d) 5..10 .VECPOP # what molecular orbitals to analyze 1..10 1,2
Projection analysis using two fragments, represented by coefficient files DFFRG1 and DFFRG2, respectively, and each calculated in their own basis:
**ANALYZE ..PROJEC *PROJECTION .OWNBAS # use the individual basis set of fragments .VECPRJ # what molecular orbitals to analyze 1,2 1..3 .VECREF # definition of reference orbitals 2 DFFRG1 all all DFFRG2 1..4 1..2
