Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition. Wintershool, 21 - 25 February 2000. NIC Series: Volume 3

Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition......Page 1
Industrial Challenges for Quantum Chemistry......Page 2
Ab Initio Treatment of Large Molecules......Page 8
Parallel Programming Models, Tools and Performance Analysis......Page 28
Basic Numerical Libraries for Parallel Systems......Page 48
Tools for Parallel Quantum Chemistry Software......Page 68
Ab Initio Methods for Electron Correlation in Molecules......Page 100
R12 Methods, Gaussian Geminals......Page 184
Direct Solvers for Symmetric Eigenvalue Problems......Page 234
Semiempirical Methods......Page 264
Hybrid Quantum Mechanics/Molecular Mechanics Approaches......Page 288
Subspace methods for Sparse Eigenvalue Problems......Page 310
Computing Derivatives of Computer Programs......Page 319
Ab initio Molecular Dynamics: Theory and Implementation......Page 333
Relativistic Electronic-Structure Calculations for Atoms and Molecules......Page 483
Effective Core potentials......Page 511
Molecular Properties......Page 546
Tensors in Electronic Structure Theory:
Basic Concepts and Applications to Electron Correlation Models......Page 599