✦ LIBER ✦

Optimization of equilibrium geometries and transition structures

✍ Scribed by H. Bernhard Schlegel

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 528 KB
Volume: 3
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540030212

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📜 SIMILAR VOLUMES

Optimization of equilibrium geometries a

Optimization of equilibrium geometries and transition structures

✍ H. Bernhard Schlegel 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 528 KB

## Abstract A modified conjugate gradient algorithm for geometry optimization is outlined for use with __ab initio__ MO methods. Since the computation time for analytical energy gradients is approximately the same as for the energy, the optimization algorithm evaluates and utilizes the gradients ea

IMOMM: A new integrated ab initio + mole

IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

✍ Feliu Maseras; Keiji Morokuma 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 848 KB

## Abstract A new computational scheme integrating __ab initio__ and molecular mechanics descriptions in different parts of the same molecule is presented. In contrast with previous approaches, this method is especially designed to allow the introduction of molecular mechanics corrections in full g

Using redundant internal coordinates to

Using redundant internal coordinates to optimize equilibrium geometries and transition states

✍ Peng, Chunyang; Ayala, Philippe Y.; Schlegel, H. Bernhard; Frisch, Michael J. 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 614 KB

Non-equilibrium structures and geometry

Non-equilibrium structures and geometry relaxation in polyoctylthiophene

✍ G. Zerbi; L. Castellani; B. Chierichetti; C. Gallazzi; O. Ingänas 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 347 KB

From a previous published spectroscopic analysis we know that a solid sample of polyoctyl-(and polyhexyl-) thiophene is a two-phase system characterized by the coexistence of an ordered (0) and of a disordered (D) structure. We show here that by time-temperature studies at low temperature the sample

Equilibrium geometries of transition met

Equilibrium geometries of transition metal complexes. A comparison of approximate molecular orbital theory and experiment

✍ Dennis S. Marynick; Frank U. Axe; Carol M. Kirkpatrick; Linda Throckmorton 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 447 KB

Oprirnized metal-lipnd bond dlstdnccs IXW been obrained for fitecn transition metal compie\es using PRDDO, an nppro\imatc molcculm orbital method. Of the twenty-nine unique distances, only six are in error by more than 0.05 A, and the average error is =0.03 \_a.

The equilibrium geometry, electronic str

The equilibrium geometry, electronic structure and heat of formation of ortho-benzyne

✍ Marshall D. Newton; Howard A. Fraenkel 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 317 KB

Ab initio calcu!ations at the SCF and CI level have been carried out for the singlet ground state of ortko-benzyne (1,2-del~ydrobenzenc) at a variety of Clv molecular geometries. The principal features of the equilibrium geometry arc: (1) an "acetylenic" ClC2 bond (1.22 A): (2) a C4Cs bond slightly