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Geometrical Derivatives of Energy Surfaces and Molecular Properties
. Ed(S): Jorgensen, Poul; Simons, Jack
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Description for Geometrical Derivatives of Energy Surfaces and Molecular Properties
Paperback. Proceedings of the NATO Advanced Research Workshop, Sandbjerg, Denmark, August 1-4, 1985 Editor(s): Jorgensen, Poul; Simons, Jack. Series: NATO Science Series C. Num Pages: 342 pages, biography. BIC Classification: PNR; WM. Category: (P) Professional & Vocational. Dimension: 234 x 156 x 18. Weight in Grams: 545.
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied to chemical problems. This NATO Advanced Research Workshop focused on analyzing the re lative ... Read more
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied to chemical problems. This NATO Advanced Research Workshop focused on analyzing the re lative ... Read more
Product Details
Format
Paperback
Publication date
2012
Publisher
Springer Netherlands
Number of pages
342
Condition
New
Series
NATO Science Series C
Number of Pages
342
Place of Publication
Dordrecht, Netherlands
ISBN
9789401085373
SKU
V9789401085373
Shipping Time
Usually ships in 15 to 20 working days
Ref
99-15
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