Abstract
A general diabatization procedure was developed by extending the method for direct calculation of diabatic states based on configurational uniformity introduced by Atchity and Ruendenberg. The resulting scheme consists of two steps: construction of diabatic molecular orbitals (MOs) and construction of diabatic CSFs.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 10353-10372 |
| Number of pages | 20 |
| Journal | Journal of Chemical Physics |
| Volume | 115 |
| Issue number | 22 |
| DOIs | |
| State | Published - Dec 8 2001 |