The use of “ab initio” net charges to improve Fraga's atom-atom pair potential for molecular association

The use of Fraga's potential with AM1 at

The use of Fraga's potential with AM1 atomic point charges in the evaluation of spectral shifts: Application to TICT molecules

✍ Alain-Dominique Gorse; Michel Pesquer 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 864 KB

## Abstract Fraga potential calculations with atomic point charges and geometrical parameters calculated from AM1 calculations have been used to calculate spectral shifts upon electronic excitation in twisted intramolecular charge transfer (TICT) systems due to intermolecular interactions. Changes