✦ LIBER ✦

Semi-empirical calculations of molecular trajectories: Method and applications to some simple molecular systems

✍ Scribed by James J.P. Stewart; Larry P. Davis; Larry W. Burggraf

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 594 KB
Volume: 8
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540080808

No coin nor oath required. For personal study only.

✦ Synopsis

The MNDO Hamiltonian as incorporated within MOPAC has been utilized to predict dynamics for some simple reactions. In one option, the intrinsic reaction coordinate has been followed along the path of steepest descent from the transition state backward to reactants and forward to products. In a second option, dynamics of isolated molecular systems have been calculated. In each case, the potential surface (as predicted by the MNDO Hamiltonian) is calculated in situ as the atomic trajectories are calculated from Newton's Laws of Motion. Several specific examples are given and discussed.

📜 SIMILAR VOLUMES

The optimized effective potential method

The optimized effective potential method of density functional theory: Applications to atomic and molecular systems

✍ T. Grabo; E. K. U. Gross 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB 👁 2 views

Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully selfconsistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The

Calculation of auger electron spectra of

Calculation of auger electron spectra of H2O, HF and C2H4 with the semi-empirical HAM/3 molecular orbital method

✍ Delano P. Chong 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 435 KB

Rapid grid-based construction of the mol

Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects

✍ Walter Rocchia; Sundaram Sridharan; Anthony Nicholls; Emil Alexov; Alessandro Ch 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB

## Abstract This article describes a number of algorithms that are designed to improve both the efficiency and accuracy of finite difference solutions to the Poisson–Boltzmann equation (the FDPB method) and to extend its range of application. The algorithms are incorporated in the DelPhi program. T

Distributed basis sets of s-type Gaussia

Distributed basis sets of s-type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one-electron polycentric linear molecular systems

✍ S. Wilson 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 799 KB

## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a

The temperature intervals with global ex

The temperature intervals with global exchange of replicas empirical accelerated sampling method: Parameter sensitivity and extension to a complex molecular system

✍ Xianfeng Li; Robert A. Latour 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 683 KB

## Abstract The recently developed “temperature intervals with global exchange of replicas” (TIGER2) algorithm is an efficient replica‐exchange sampling algorithm that provides the freedom to specify the number of replicas and temperature levels independently of the size of the system and temperatu