Alexander I. Boldyrev

Solid State Adaptive Natural Density Partitioning (SSAdNDP)

Solid State Adaptive Natural Density Partitioning (SSAdNDP) [1] is an extension of the AdNDP method [2] to periodic systems and as such was derived from periodic implementation [3] of the Natural Bond Orbital (NBO) analysis [4]. SSAdNDP allows the interpretation of chemical bonding in systems with translational symmetry in terms of classical lone pairs and two-center bonds, as well as multi-center delocalized bonding. Similar to AdNDP, the bonding pattern is expressed as a set of n-center - 2-electron (nc-2e) bonds. See the AdNDP page and AdNDP and SSAdNDP publications [1,2] for details on this approach to interpretation of chemical bonding.

Download the SSAdDNP program, manual, and sample input files (.zip archive)

The package includes (somewhat modified) Projection, Periodic NBO, and Visualization codes written by Benjamin D. Dunnington and Prof. JR Schmidt [3]. The program is interfaced with the Vienna Ab Initio Simulation Package (VASP). Intel Fortran Compiler and Intel Math Kernel Library are required to compile the programs. The program does not perform full NBO analysis (the Periodic NBO code is used to obtain the density matrix in Natural Atomic Orbital (NAO) basis; the bond search and further steps are then performed by SSAdNDP). The Periodic NBO program is available from the Schmidt group at University of Wisconsin-Madison.

Please cite the SSAdNDP (ref [1]), Periodic NBO (ref [3]), AdNDP (ref [2]) and NBO (see [4]) when publishing results obtained with SSAdNDP. SSAdNDP program is a free software and comes with no guarantee.

[1]  Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems
Timur R. Galeev, Benjamin D. Dunnington, J. R. Schmidt, and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., 2013, 15, 5022-5029

[2]  Developing paradigms of chemical bonding: adaptive natural density partitioning
Dmitry Yu. Zubarev, and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., 2008, 10, 5207-5217

[3]  Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory
Benjamin D. Dunnington and J. R. Schmidt
J. Chem. Theory Comput., 2012, 8, 1902-1911

[4]  See NBO references and bibliography