✦ LIBER ✦

Quantum similarity measures and Löwdin's transform for approximate density matrices and macromolecular forces

✍ Scribed by Paul G. Mezey

Book ID: 101254769
Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 182 KB
Volume: 63
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)63:1<39::aid-qua8>3.0.co;2-3

No coin nor oath required. For personal study only.

✦ Synopsis

The relations between the general form of Carbo's quantum similarity measure and the śimilarity measure based on the Lowdin transform of approximate density matrices are discussed.

These relations provide the basis for the study of macromolecular forces and small deformations of electron densities induced by limited changes of nuclear configurations of both small and large molecules.

📜 SIMILAR VOLUMES

Fitted electronic density functions from

Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example

✍ Amat, Llu�s; Carb�-Dorca, Ramon 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB

A consistent set of fitted electronic density functions was generated for the elements from hydrogen to radon using an algorithm based on Ž . the elementary Jacobi rotations EJR technique. The main distinguishing attribute of this fitting procedure is the production of approximated electronic densit