| Keyword
| Parms?
| Keyword Description
| Page
|
| AOINFO |
No |
Write AO basis information to LFN 31 |
B-9 |
| ARCHIVE |
O |
Write ARCHIVE (FILE47) for stand-alone GENNBO input |
B-62 |
| BNDIDX |
No |
NAO-Wiberg Bond Index and related valency indices |
B-29 |
| BOAO |
Opt. |
Fock-Dirac density matrix ("Bond order matrix") |
B-11 |
| DETAIL |
No |
Additional details of NBO search |
B-9 |
| DIST |
No |
Atomic distance table |
B-9 |
| FILE |
Yes |
Specify filestem for PLOT files and other I/O |
B-9 |
| FIXDM |
No |
Correct unphysical occupancies of input density matrix |
B-11 |
| LFNPR |
Yes |
Set logical file numer (LFN) for NBO program output |
B-9 |
| MSPNBO |
No |
Maximum Spin-Paired NBOs (spin averaged density matrix) |
B-3 |
| MULAT |
No |
Gross Mulliken populations, by atom |
B-11 |
| MULORB |
No |
Gross Mulliken populations, by orbital and atom |
B-11 |
| NBODAF |
Opt. |
Write NBO direct access file (DAF) to disk |
B-9 |
| NOBOND |
No |
1-center atomic hybrids (no 2-c NBO search) |
B-37 |
| NRTCHG |
Yes |
Alter maximum formal charge for candidate NRT structures |
B-75 |
| NRTDTL |
No |
Additional details of NRT search |
B-75 |
| NRTFDM |
No |
Use full denisty matrix for multi-reference NRT |
B-75 |
| NRTLST |
Yes |
Print leading $NRTSTR structure specifications |
B-75 |
| NRTMEM |
Yes |
Specify maximum number of NRT reference structures |
B-75 |
| NRTOPT |
Yes |
Specify alternate NRT optimization method |
B-76 |
| NRTTHR |
Yes |
Specify delocalization threshold for NRT search |
B-75 |
| NRTWGT |
Yes |
Alter weighting threshold for NRT reference structure |
B-75 |
| PAOPNAO |
Opt. |
Read/write "pure" AO to PNAO transformation |
B-11 |
| PLOT |
No |
Write files for orbital plotting |
B-9 |
| PRINT |
Yes |
Heirarchical print control of NBO output |
B-10 |
| PRJTHR |
Yes |
Alter projection threshold for NHO structure |
B-11 |
| RPNAO |
No |
Revised "pure" AO (PAO) to PNAO transformation |
B-11 |
| SKIPBO |
No |
Skip NBO search (NPA only for PRINT=1) |
B-3 |
| SPARTAN |
No |
Write Spartan-type archive file |
B-11 |
| 3CBOND |
No |
Search for 3-center NBOs |
B-3 |
| THRESH |
Yes |
Alter default occupancy for NBO search |
B-11 |