Electron Correlation Methodology Downloaded from pubs.acs.org by TULANE UNIV on 12/11/18. For personal use only.
Preface Fundamental challenges in computational chemistry include the high computational cost o f ab initio calculations i n terms o f time, memory, and disk space requirements; difficulties that arise when stan dard advanced computational treatments are used to describe processes such as bond breaking; determination o f the best approach toward functional development in density functional theorgy, understanding the means for quantitative prediction o f thermonuclear kinetics; and computational chemistry treatment o f transition metal systems for reliable prediction o f molecular properties. This book addresses these important problems, featuring chapters by leading computational chemists and physicists. Topics include the development o f methodology and assessment o f approaches used to address bond breaking, including both single- and multireference treatment. The book also discusses improved methods toward the reduction o f computational cost, including M P 2 - R 1 2 and Wigner approaches. A n overview o f the performance o f methods i n the prediction o f thermochemistry and thermochemical kinetics is discussed. The book also discusses the development o f correlation consistent basis sets for transition metal species, including a thorough suite o f state-ofthe-art benchmark calculations utilizing the newly developed sets; and covers the rationale as to the most suitable form o f the exchangecorrelation energy i n density functional theory.
Acknowledgment W e thank the contributing authors for their manuscripts as w e l l as for their patience through this process. The staff at the A m e r i c a n Chemical Society ( A C S ) Books Department are also thanked for their time and helpfulness. Finally, for financial support o f the symposium, we gratefully acknowledge the generosity o f the A C S D i v i s i o n o f Computers i n Chemistry, the Donors o f the A C S Petroleum Research
ix
Fund, the A C S D i v i s i o n o f Physical Chemistry, National Laboratory, and M C N C .
A n g e l a K. W i l s o n Department of Chemisty University o f N o r t h Texas Denton, TX 76203-5070 Kirk A . Peterson Department of Chemistry Washington State University Pullman, WA 99164-4630
x
Pacific Northwest
