Multipole electrostatic potential derived atomic charges in NDDO-methods withspd-basis sets

Comparison of potential-derived charge a

Comparison of potential-derived charge and atomic multipole models in calculating electrostatic potentials and energies of some nucleic acid bases and pairs

✍ James P. Ritchie; Ann S. Copenhaver 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 885 KB

We compare the electrostatic potential surrounding several natural and synthetic nucleic acid bases calculated using an atom-centered multiple expansion (ACME) derived from integration of the charge distribution with that from potentialderived charges (PDCs) obtained using the CHELPG procedure. When