X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique
Author:
Affiliation:
1. CNRS, Laboratoire SRSMC, UMR 7565, Vandoeuvre-lès-Nancy, F-54506, France
2. Université de Lorraine, Laboratoire SRSMC, UMR 7565, Vandoeuvre-lès-Nancy, F-54506, France
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct400293m
Reference67 articles.
1. Wavefunctions derived from experiment. I. Motivation and theory
2. Direct Determination of Pure-State Density Matrices. I. Some Simple Introductory Calculations
3. Direct Determination of Pure-State Density Matrices. II. Construction of Constrained Idempotent One-Body Densities
4. Direct Determination of Pure-State Density Matrices. III. Purely Theoretical Densities Via an Electrostatic-Virial Theorem
5. Direct Determination of Pure-State Density Matrices. IV. Investigation of Another Constraint and Another Application of thePEquations
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