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Main Program Options and Sample Output

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Keyword

Parmeter(s)?

Keyword Description

Page

[NPA]

No

Natural Population Analysis

A-18

[NBO]

No

Natural Bond Orbital compositions

A-21

[BEND]

Optional

Hybrid directionality and bond-bending analysis

A-26

[E2PERT]

Optional

2nd-order perturbative estimates of NBO interactions

A-27

[NBOSUM]

No

NBO summary table

A-22
 

CMO

Optional

Bonding character of Canonical Molecular Orbitals

B-144

DIPOLE

Optional

Dipole moment analysis

B-34

MATRIX

Required

General operator- and transformation matrix output

B-193

NBBP

Optional

Natural Bond-Bond Polarizability analysis

B-104

NBCP

Optional

Natural Bond Critical Point analysis

B-172

NCE

No

Natural Coulomb Electrostatics analysis

B-183

NCS

Optional

Natural Chemical Shielding analysis

B-148

NCU

Optional

Natural Cluster Unit analysis

B-186

NJC

Optional

Natural J-Coupling analysis

B-157

NLMO

No

Natural Localized Molecular Orbital compositions

B-32

NRT

No

Natural Resonance Theory analysis

B-80

PROP

Required

Natural 1e-property analysis

B-190

STERIC

Optional

Natural steric analysis

B-108

[3CHB]

No

3-c, 4-e hyperbond search

B-168
Bracketed [default] options are performed even if the $NBO keylist is empty. Note that some options automate other keywords needed to perform the analysis. PRINT or other threshold keywords allow further control of output from each main program option.
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