✦ LIBER ✦

Enhanced second-order treatment of electron pair correlation

✍ Scribed by Clifford E. Dykstra; Ernest R. Davidson

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 225 KB
Volume: 78
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)78:4<226::aid-qua4>3.0.co;2-n

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio calculations have been performed for F 2 , HCCH, H 2 O, HF, (HF) 2 , and (H 2 O) 2 , comparing certain electron pair correlation methods, or methods for doubly substituted configurations. In these model systems, the reweighting of substituted configurations that occurs beyond a second-order perturbative treatment of electron correlation can be partly built into the second-order analysis in a computationally trivial step. Specific means for doing this are explored, and they offer improvement in certain cases or else very little change. A consistent improvement in the correlation energy when judged against treatment with double substitution coupled cluster theory for the test species is obtained through one of these schemes.

📜 SIMILAR VOLUMES

Cancellation of high-order electron corr

Cancellation of high-order electron correlation effects corresponding to eigenstates

✍ L. M. Tel; E. Pérez-Romero; C. Valdemoro; F. J. Casquero 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 168 KB

Second-order atomic Fukui indices from t

Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory

✍ Xavier Fradera; Miquel Solà 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 92 KB

## Abstract Atomic Fukui indices, which are obtained from the electron density, have been previously shown to be useful in predicting which atoms in a molecule are most likely to suffer nucleophilic, electrophilic, or radicalary attacks. Here, we present a second‐order generalization of these indic

Propagation of Coulomb-Correlated Electr

Propagation of Coulomb-Correlated Electron–Hole Pairs in Semiconductors with Correlated and Anticorrelated Disorder

✍ P. Thomas; I. Varga; T. Lemm; J.E. Golub; K. Maschke; T. Meier; S.W. Koch 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 192 KB 👁 2 views

a), I. Varga 2 (a), T. Lemm (a), J.E. Golub (a), K. Maschke (b), T. Meier (a), and S.W. Koch (a) (a) Fachbereich Physik und wissenschaftliches Zentrum fu È r Materialwissenschaften,

Electron correlation and structure depen

Electron correlation and structure dependencies of the second hyperpolarizability of ethylene

✍ S. Yamada; M. Nakano; H. Nagao; K. Yamaguchi 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 346 KB

We investigated an interesting behavior in electron correlation and Ž . structure dependencies of the second hyperpolarizability ␥ of the ethylene model. The ␥ values of the ethylene model with plain and twisted structures were examined using various ab initio MO methods. ␥ was found to be largely c

Enhancement of second order hyperpolariz

Enhancement of second order hyperpolarizabilities via SERS techniques in organic materials

✍ Andrea Lucotti; Mirella Del Zoppo; Giuseppe Zerbi 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 127 KB

Dyson-corrected orbital energies for the

Dyson-corrected orbital energies for the perturbative treatment of electron correlation

✍ Péter R. Surján; Ágnes Szabados 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB 👁 2 views

The effect of replacing the Hartree᎐Fock one-particle energies with ionization potentials obtained from inverse Dyson equation when calculating electron correlation energies perturbatively is investigated. Though the energy shifts vary from system to system, the slight decrease of the resulting exci