## Computational methods in science and engineering: advances in computational science : lectures presented at the International Conference on Computational Methods in Science and Engineering 2008 (ICCMSE 2008), Hersonissos, Crete, Greece, 25-30 September 2008, Volume 1The aim of ICCMSE 2008 is to bring together computational scientists and engineers from several disciplines in order to share methods, methodologies and ideas. The potential readers are all the scientists with interest in: Computational Mathematics, Theoretical Physics, Computational Physics, Theoretical Chemistry, Computational Chemistry, Mathematical Chemistry, Computational Engineering, Computational Mechanics, Computational Biology and Medicine, Scientific Computation, High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Software Tools, Advanced Numerical Algorithms, Modelling and Simulation of Complex Systems, Web-based Simulation and Computing, Grid-based Simulation and Computing, Computational Grids, and Computer Science. |

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### Contents

Instability in Chemical Bonds from BrokenSymmetry SingleReference to SymmetryAdapted | 20 |

Diradical Character | 43 |

Atomistic Description of Electric Dipole Polarizability in SinHm | 71 |

Copyright | |

14 other sections not shown

### Other editions - View all

Computational Methods in Modern Science and Engineering: Advances in ... George Maroulis,Theodore E. Simos No preview available - 2009 |

### Common terms and phrases

2009 American Institute algorithm anharmonic applied approach approximation atomic polarizabilities atomic units basis set bohr3 calculations carboranes charge density Chem chemical Chemistry clusters components computational chemistry Computational Methods configuration corresponding dataset dendrites density functional theory derivatives dimer dipole dipole polarizability diradical diradical character distance electron correlation energy functional equation exact exchange exchange-correlation excited excited-state experimental FIGURE filter fingerprints frequency geometry graph Hartree-Fock hyper-Raman IDPL initio interaction isolobal kinetic energy Kohn-Sham system Lett level of theory linear linear-scaling Maroulis and T. E. matrix Methods in Science molecular molecules monomer multipoles nonlinear optical obtained optimization orbital parameter particles performed Phys polarizabilities potential potential energy surface properties pyramidal neurons quantum random number respectively Science and Engineering shell shown in Fig similar simulations spectra spin structure symmetry T. E. Simos Table TDDFT values vibrational Visi Waals coefficient Yamaguchi