Main Program Options

Keyword Parms? Keyword Description Page

[BEND]

Opt.

Hybrid directionality and "bond-bending" analysis

A-20

CMO

Opt.

Bonding character of canonical molecular orbitals

B-133

DIPOLE

Opt.

Dipole moment analysis

B-24

[E2PERT]

Opt.

2nd-order perturbative estimates of NBO interactions

A-21

NBBP

Opt.

Natural bond-bond polarizability indices

B-97

[NBO]

No

Natural bond orbital compositions

A-16

[NBOSUM]

No

NBO summary table

A-22

NCS

Opt.

Natural chemical shielding analysis

B-138

NJC

Opt.

Natural J-coupling analysis

B-147

NLMO

No

Natural localized molecular orbital compositions

B-22

[NPA]

No

Natural population analysis

A-13

NRT

No

Natural resonance theory analysis

B-72

STERIC

Opt.

Natural steric analysis

B-100

3CHB

No

3-c, 4-e hyperbond search

B-154

NCE

No

Natural Coulomb electrostatics analysis

B-???

PROP

Yes

Natural 1e Property Analysis

B-???

DPROP

Yes

Natural 1e Derivative-Property Analysis

B-???

NPEPA

Yes

Natural Poly-Electron Population Analysis

B-???

NCU

Opt.

Natural Cluster Unit Analysis

B-???

MATRIX

Yes

General Operator- and Transformation Matrix Output

B-???

NCBOND

No

General Multi-Center NBO Search

B-???
Keywords in brackets denote [default] options that are performed even if the $NBO keylist is empty. Note that some options automatically turn on other keywords that are needed to perform the analysis (e.g., NLMO is automatically turned on for DIPOLE, NCS, or NJC analysis). Use the various control option keywords (such as the PRINT or threshold keywords) to further control output from each main program option.
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