Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments
Chemical bonding plays a central role in the description and understanding of chemistry. Many methods have been proposed to extract information about bonding from quantum chemical calculations, the majority of them resorting to molecular orbitals as basic descriptors. Here, we present a method calle...
| Main Authors: | , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
Journal of Chemical Theory and Computation
2018
|
| Online Access: | http://hdl.handle.net/1721.1/119508 https://orcid.org/0000-0002-4985-7350 https://orcid.org/0000-0003-2061-3237 https://orcid.org/0000-0001-7111-0176 |