Which quantum chemistry programs can compute natural bond orbitals (NBOs)? Which visualisation tools can I use subsequently to plot pictures of the NBOs?
The program NBO 7.0 seems to be quite well maintained, with version 7.0.9 released fewer than 30 days ago.
Has interfaces to ADF, DEMON2K, FIREFLY/PC-GAMESS, GAMESS(US), GAUSSIAN, JAGUAR/SCHROEDINGER, MOLCAS, MOLPRO, NWChem, ORCA, PQS, Psi4, QChem, SPARTAN, TeraChem, TURBOMOLE.
At least 2 new releases were issued already in 2020, and at least 2 new releases issued in 2019, so it seems the developers are still active and constantly maintaining the code.
It has existed since 2001, so it is well established (probably not too many bugs).
They have a detailed manual available online.
- It doesn't seem to have a presence on GitHub
- It is not free. The latest version seems to cost 100 USD or 30 USD as a plut-in to FIREFLY/PC-GAMESS.
- The interfaces to the software above, don't seem to be very up-to-date. For example the website says the MOLCAS interface is only to NBO3.0, not NBO7.0.
- The website seems old-fashioned.
With the Amsterdam Modeling Suite you can calculate (ADF, DFTB) and plot NBOs in the graphical user interface within the same package.
You are welcome to have a Free Trial!
Q-Chem + Jmol
The combination of Q-Chem and Jmol seems to work well (but is not yet well documented).
In the Q-Chem input file one has to put
$rem ... nbo = 1 $end $nbo PLOT $end
This calls the NBO program and writes out the information of interest to the files
The content of the files written is
FILE.31Basis set information
FILE.32PNAOs in the AO basis
FILE.33NAOs in the AO basis
FILE.34PNHOs in the AO basis
FILE.35NHOs in the AO basis
FILE.36PNBOs in the AO basis
FILE.37NBOs in the AO basis
FILE.38PNLMOs in the AO basis
FILE.39NLMOs in the AO basis
Here, the letter P corresponds to the pre-orthogonal orbitals, which are suggested for visualisation (WIREs, 2012, 2, 1).
In Jmol, one can just open the file of interest. In the first instance this may be the pre-NBOs as contained in
To automate the plotting of orbitals, one may use the
jmol_MOs.py wrapper supplied with TheoDORE.
Jmol is a free, open source viewer of molecular structures useful for students, educators and researchers in chemistry, biochemistry and other fields dealing with molecular structure. It is cross-platform, running on Windows, Mac OS X, and Linux/Unix systems.
- The Jmol application is a standalone Java application that runs on the desktop.
- The JmolViewer is a development tool kit that can be integrated into other Java applications.
You can download it from here.
MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.
If you qualify for Academic not-for-profit use, request your password here.
Using the keyword local, you can calculate the localized orbitals are also known as Natural Bond Orbitals or NBO.