✦ LIBER ✦

Advances in methods and algorithms in a modern quantum chemistry program package

✍ Scribed by Shao, Yihan; Molnar, Laszlo Fusti; Jung, Yousung; Kussmann, J?rg; Ochsenfeld, Christian; Brown, Shawn T.; Gilbert, Andrew T.B.; Slipchenko, Lyudmila V.; Levchenko, Sergey V.; O?Neill, Darragh P.

Book ID: 111921061
Publisher: Royal Society of Chemistry
Year: 2006
Tongue: English
Weight: 901 KB
Volume: 8
Category: Article
ISSN: 1463-9076
DOI: 10.1039/b517914a

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Advances in Methods and Algorithms in a

Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package

✍ Martin Head-Gordon; et al. et al. 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 15 KB 👁 1 views

[Advances in Quantum Chemistry] Combinin

[Advances in Quantum Chemistry] Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods Volume 59 || A Guide to QM/MM Methodology and Applications

✍ Zhang, Rui 📂 Article 📅 2010 🏛 Elsevier 🌐 English ⚖ 606 KB

Implementation of reaction field methods

Implementation of reaction field methods in quantum chemistry computer codes

✍ A. H. De Vries; P. Th. Van Duijnen; A. H. Juffer; J. A. C. Rullmann; J. P. Dijkm 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 57 KB

In this article, which appeared in Volume 16(1), 37-55, a number of formulae contain errors. E9. (48) should read: with n denoting the expansion center at which the N'th nucleus is located, and M, the dipole vector

A mathematical and computational review

A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry

✍ Echenique, Pablo; Alonso, J. L. 📂 Article 📅 2007 🏛 Taylor and Francis Group 🌐 English ⚖ 588 KB

We present a review of the fundamental topics of Hartree-Fock theory in quantum chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive at the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed on the most r

[Advances in Quantum Chemistry] Volume 4

[Advances in Quantum Chemistry] Volume 48 || Excitation Energies for Transition Metal Atoms – A Comparison between Coupled Cluster Methods and Second-Order Perturbation Theory

✍ Raab, Juraj 📂 Article 📅 2005 🏛 Elsevier 🌐 English ⚖ 137 KB

[Advances in Chemistry] Photochemistry a

[Advances in Chemistry] Photochemistry and Radiation Chemistry Volume 254 (Complementary Methods for the Study of Electron Transfer) || Photochemistry and Radiation Chemistry: A Perspective

✍ Wishart, James F.; Nocera, Daniel G. 📂 Article 📅 1998 🏛 American Chemical Society ⚖ 624 KB