Advances in Artificial Intelligence: 12th Biennial by Andreas Junghanns, Jonathan Schaeffer (auth.), Robert E.

By Andreas Junghanns, Jonathan Schaeffer (auth.), Robert E. Mercer, Eric Neufeld (eds.)

This ebook constitutes the refereed lawsuits of the twelfth Biennial convention of the Canadian Society for Computational reports of Intelligence, AI'98, held in Vancouver, BC, Canada in June 1998.
The 28 revised complete papers awarded including 10 prolonged abstracts have been rigorously reviewed and chosen from a complete of greater than two times as many submissions. The e-book is split in topical sections on making plans, constraints, seek and databases; purposes; genetic algorithms; studying and typical language; reasoning; uncertainty; and learning.

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Extra resources for Advances in Artificial Intelligence: 12th Biennial Conference of the Canadian Society for Computational Studies of Intelligence, AI'98 Vancouver, BC, Canada, June 18–20, 1998 Proceedings

Example text

One component of a force field is the energy arising from compression and stretching a bond. 21 Molecular Mechanics This component is often approximated as a harmonic oscillator and can be calculated using Hooke’s law. 1 2 V spring = --- K r ( r – r 0 ) 2 (7) The bonding between two atoms is analogous to a spring connecting two masses. Using this analogy, equation 7 gives the potential energy of the system of masses, Vspring, and the force constant of the spring, Kr . The equilibrium and displaced distances of the atoms in a bond are r0 and r.

Some systems converge poorly, particularly those with multiple bonds or weak interactions between open-shell systems. HyperChem includes two convergence accelerators. One is the default convergence accelerator, effective in speeding up normally Calculation Methods 47 Quantum Mechanics convergent calculations. The other, called the Direct Inversion in the Iterative Subspace (DIIS) method, is available for all the SCF methods in HyperChem. You can turn on this accelerator in the Semi-empirical Options dialog box or in the Ab Initio Options dialog box.

For quantitative details of quantum mechanics calculations and how HyperChem implements them, see the second part of this book, Theory and Methods. Ab initio quantum mechanics methods have evolved for many decades. The speed and accuracy of ab initio calculations have been greatly improved by developing new algorithms and introducing better basis functions. Semi-empirical quantum mechanics methods have evolved over the last three decades. Using today’s microcomputers, they can produce meaningful, often quantitative, results for large molecular systems.

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