✦ LIBER ✦

Nonadiabatic coupling terms for the GVVPT2 variant of multireference perturbation theory

✍ Scribed by Yuriy G. Khait; Daniel Theis; Mark R. Hoffmann

Book ID: 116361845
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 248 KB
Volume: 401
Category: Article
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2011.09.014

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular electric dipole moments using

Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory

✍ Daniel Theis; Yuriy G. Khait; Sourav Pal; Mark R. Hoffmann 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 287 KB

Relativistic GVVPT2 Multireference Pertu

Relativistic GVVPT2 Multireference Perturbation Theory Description of the Electronic States of Y 2 and Tc 2

✍ Tamukong, Patrick K.; Hoffmann, Mark R.; Li, Zhendong; Liu, Wenjian 📂 Article 📅 2014 🏛 American Chemical Society 🌐 English ⚖ 572 KB

Multireference Generalized Van Vleck Per

Multireference Generalized Van Vleck Perturbation Theory (GVVPT2) Study of the NCO + HCNO Reaction: Insight into Intermediates †

✍ Mbote, Yvonne E. Bongfen; Khait, Yuriy G.; Hardel, Cynthia; Hoffmann, Mark R. 📂 Article 📅 2010 🏛 American Chemical Society 🌐 English ⚖ 148 KB

Molecular gradients for the second-order

Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory

✍ Dudley, Timothy J.; Khait, Yuriy G.; Hoffmann, Mark R. 📂 Article 📅 2003 🏛 American Institute of Physics 🌐 English ⚖ 340 KB

A Hermitean reformulation of the Born–Op

A Hermitean reformulation of the Born–Oppenheimer nonadiabatic coupling terms for diatomic molecules

✍ Joachim Römelt 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB

On the applicability of multireference s

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

✍ Núria Queralt; David Taratiel; Coen de Graaf; Rosa Caballol; Renzo Cimiraglia; C 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 232 KB

## Abstract The performance of multiconfigurational second‐order perturbation techniques is established for the calculation of small magnetic couplings in heterobinuclear complexes. Whereas CASPT2 gives satisfactory results for relatively strong magnetic couplings, the method shows important deviat