✦ LIBER ✦

A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking

✍ Scribed by Small, David W.; Head-Gordon, Martin

Book ID: 115467297
Publisher: American Institute of Physics
Year: 2012
Tongue: English
Weight: 668 KB
Volume: 137
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.4751485

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Analytic evaluation of energy gradients

Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations: Theory and applications to FOOF and Cr2

✍ Scuseria, Gustavo E. 📂 Article 📅 1991 🏛 American Institute of Physics 🌐 English ⚖ 840 KB

Spin-Flip Equation-of-Motion Coupled-Clu

Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals

✍ Anna I. Krylov 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

Coupled-cluster theory for excited elect

Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method

✍ Kucharski, Stanisław A.; Włoch, Marta; Musiał, Monika; Bartlett, Rodney J. 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 283 KB

The closed-shell coupled cluster single

The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

✍ Scuseria, Gustavo E.; Scheiner, Andrew C.; Lee, Timothy J.; Rice, Julia E.; Scha 📂 Article 📅 1987 🏛 American Institute of Physics 🌐 English ⚖ 941 KB

The coupled cluster approach with a hybr

The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces

✍ Zhuangfei Kou; Jun Shen; Enhua Xu; Shuhua Li 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 490 KB

Which Ab Initio Wave Function Methods Ar

Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

✍ Yang, Ke R.; Jalan, Amrit; Green, William H.; Truhlar, Donald G. 📂 Article 📅 2012 🏛 American Chemical Society 🌐 English ⚖ 686 KB