𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Influence of polarization functions on molecular electrostatic potentials

✍ Scribed by Otilia Mó; Manuel Yáñez

Publisher
Springer
Year
1978
Tongue
English
Weight
395 KB
Volume
47
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular electrostatic potentials from
Molecular electrostatic potentials from PCILO wave functions
✍ R. Lochmann; G. Peinel; T. Weller 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 433 KB

## Abstract The molecular electrostatic potentials for several small molecules were investigated using PCILO wave functions at different stages of the perturbation expansion. The utility of the localized picture within the PCILO framework can be shown, even at zeroth order only. For simplicity the

Accurate molecular electrostatic potenti
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: II. Electrostatic potentials inside the molecular van der Waals envelope
✍ Marynick, Dennis S. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 340 KB 👁 1 views

In part I of this series, the PESP parameterized electrostatic . potential method was described and applied to the calculation of electrostaticpotential-derived charges for a wide variety of organic and inorganic systems. Based on PRDDOrM wave functions and parameterized against ab initio MP2r6-31G

Accurate molecular electrostatic potenti
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions. I. Electrostatic potential derived atomic charges
✍ Marynick, Dennis S. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 197 KB 👁 1 views

A new approach for the calculation of electrostatic potential derived atomic charges is presented. Based on molecular orbital calculations in the PRDDOrM approximation, the new parametrized electrostatic potential Ž . PESP method is parametrized against ab initio MP2r6᎐31G\*\* calculations. For a da