𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A rigorous energy partitioning scheme for analysis of molecular interactions

✍ Scribed by Martinov, Martin; Cioslowski, Jerzy

Book ID
126659634
Publisher
Taylor and Francis Group
Year
1995
Tongue
English
Weight
590 KB
Volume
85
Category
Article
ISSN
0026-8976

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A new energy decomposition scheme for mo
A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
✍ Kazuo Kitaura; Keiji Morokuma 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 644 KB

## Abstract A new method is proposed for the analysis of components of molecular interaction energy within the Hartree‐Fock approximation. The Hartree‐Fock molecular orbitals of the isolated molecules are used as the basis for the construction of Fock matrix of the supermolecule. Then certain block

A new partitioning scheme for molecular
A new partitioning scheme for molecular interacting systems within a multiconfigurational or monoconfigurational Hartree–Fock formalism
✍ André Melo; Maria João Ramos 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 286 KB

A new method, based on the spatial decomposition of the reduceddensity and pair-density matrices and the indistinguishable integrals formalism, is introduced to partition the molecular and stabilization energies into meaningful fragments. These are defined as entirely flexible variable-size entities