Transformation Matrix Output:
Basis AO, (P)NAO, (P)NBO, (P)NLMO, MO

Keyword Parms? Keyword Description Page
AONAO

Opt.

 Output AO to NAO transformation B-6
AOPNAO

O

Output AO to PNAO transformation B-6
AONBO

Opt.

 Output AO to NBO transformations B-6
AOPNBO

Opt.

 Output AO to PNBO transformation B-6
AONLMO

Opt.

 Output AO to NLMO transformation B-6
AOPNLMO

Opt.

 Output AO to PNLMO transformation B-6
AOMO

Opt.

 Output AO to MO (LCAO-MO) transformation B-6
NAONHO

Opt.

 Output AO to NHO transformation B-6
NAONBO

Opt.

 Output AO to NBO transformation B-6
NAONLMO

Opt.

 Output AO to NLMO transformation B-6
NAOMO

Opt.

 Output AO to MO transformation B-6
NHONBO

Opt.

 Output NHO to NBO transformation B-6
NHONBO

Opt.

 Output NHO to NBO transformation B-6
NHONLMO

Opt.

 Output NHO to NLMO transformation B-6
NHOMO

Opt.

 Output NHO to MO transformation B-6
NBONLMO

Opt.

 Output NBO to NLMO transformation B-6
NBOMO

Opt.

 Output NBO to MO transformation B-6
NLMOMO

Opt.

 Output NLMOO to MO transformation B-6
Each transformation keyword (B1B2) prints the corresponding matrix of transformation coefficients from basis B1 (rows) to basis B2 (columns). Numerous options are available for writing selected elements or blocks of the matrix (e.g., for valence-space orbitals only) to the standard output file, an external disk file, or the host checkpoint file.
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