✦ LIBER ✦

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

✍ Scribed by Dudley, Timothy J.; Khait, Yuriy G.; Hoffmann, Mark R.

Book ID: 118137332
Publisher: American Institute of Physics
Year: 2003
Tongue: English
Weight: 340 KB
Volume: 119
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1579467

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Analytical energy gradients for internal

Analytical energy gradients for internally contracted second-order multireference perturbation theory

✍ Celani, Paolo; Werner, Hans-Joachim 📂 Article 📅 2003 🏛 American Institute of Physics 🌐 English ⚖ 396 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

Second-order generalized unrestricted Mø

Second-order generalized unrestricted Møller–Plesset perturbation theory for the spin–orbit part of zero-field splitting tensors

✍ Terutaka Yoshizawa; Takahito Nakajima 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 214 KB

Multireference configuration interaction

Multireference configuration interaction and second-order perturbation theory calculations for the 1 3A″, 1 1A″, and 1 1A′ electronic states of vinylnitrene and vinylphosphinidene

✍ Vudhichai Parasuk; Christopher J. Cramer 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 626 KB

MRCI and CASP'I2 calculations from a (4, 4) MCSCF active space predict both vinylnitrene and vinylphosphinidene to have 3~, ground states. For vinylnitrene, the lowest open-shell singlet (1K') and closed-shell singlet 0A') states lie 15 and 40 kcal/mol higher in energy, respectively. The correspondi

An improved algorithm for analytical gra

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

✍ Robert A. Distasio JR.; Ryan P. Steele; Young Min Rhee; Yihan Shao; Martin Head- 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 391 KB 👁 2 views

## Abstract We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory (RI‐MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associat