✦ LIBER ✦

On the molecular electrostatic potentials obtained from CNDO wave functions

✍ Scribed by Claude Giessner-Prettre; Alberte Pullman

Publisher: Springer
Year: 1975
Tongue: English
Weight: 225 KB
Volume: 37
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf01028402

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

On the molecular electrostatic potential

On the molecular electrostatic potentials obtained with CNDO and INDO wave functions

✍ C. Giessner-Prettre; Alberte Pullman 📂 Article 📅 1974 🏛 Springer 🌐 English ⚖ 210 KB

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

Quantitative comparison of molecular ele

Quantitative comparison of molecular electrostatic potential distributions from several semiempirical and ab initio wave functions

✍ Jesús Rodríguez; Francesc Manaut; Ferran Sanz 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 506 KB

A quantitative comparative analysis of molecular electrostatic potential (MEP) distributions generated from different wave functions was carried out. Wave functions were computed by using MNDO, AM1, STO-3G, 3-ZlG, 4-31G, 6-31G, 4-31G\*, 6-31G\*, and 6-31G\*\* methods. Ten different compounds, which

A new method to determine electrostatic

A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions

✍ Norio Yoshida; Fumio Hirata 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 330 KB

## Abstract The three‐dimensional reference interaction site model integral equation theory (3D‐RISM) combined with the __ab initio__ molecular orbital method (3D‐RISM‐SCF) is applied to a solvated macromolecular system. The solvation structure around a solute molecule is obtained from the 3D‐RISM