✦ LIBER ✦

The analytic evaluation of second-order møller-plesset (MP2) dipole moment derivatives

✍ Scribed by E.D. Simandiras; R.D. Amos; N.C. Handy

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 861 KB
Volume: 114
Category: Article
ISSN: 0301-0104
DOI: 10.1016/0301-0104(87)80015-0

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

FNO2: improving calculated structures at

FNO2: improving calculated structures at the second-order Møller—Plesset level of theory

✍ T.S. Dibble; J.S. Francisco 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 383 KB

In a recent study of FNOs, it was found that the second-order Meller-Plesset (MP2) level of theory signitkantly overestimated the N-F bond length, the geometrical parameter most sensitive to the effects ofbasis set and electron correlation. We obtain more accurate structures using Pople split-valenc

Second-order Mø øller–Plesset second der

Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene

✍ Roberto Cammi; Benedetta Mennucci; Christian Pomelli; Chiara Cappelli; Stefano C 📂 Article 📅 2004 🏛 Springer 🌐 English ⚖ 459 KB

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

Second-order Møller–Plesset perturbation

Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals

✍ Peter Wind; Wim Klopper; Trygve Helgaker 📂 Article 📅 2002 🏛 Springer 🌐 English ⚖ 120 KB

Calculation of frequency-dependent polar

Calculation of frequency-dependent polarizabilities for open-shell systems at the second-order Møller–Plesset perturbation theory level based on the quasi-energy derivative method

✍ Takao Kobayashi; Kotoku Sasagane; Kizashi Yamaguchi 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 184 KB 👁 2 views

We extended the dynamic response theory in the Møller᎐Plesset Ž . Ž . perturbation theory MPPT based on the quasi-energy derivative QED method for closed-shell systems to that for open-shell systems. In this study we perform the Ž . calculations of frequency-dependent polarizabilities ␣ y; for nonde