TY  - BOOK
AU  - Young,David C.
TI  - Computational chemistry: a practical guide for applying techniques to real world problems 
SN  - 0471333689
AV  - QD39.3.M3 Y68 2001
PY  - 2001///]
CY  - New York
PB  - Wiley
KW  - Chemistry
KW  - Mathematics
KW  - Data processing
KW  - Computer simulation
N1  - Includes index; Includes bibliographical references and index; Basic topics; -- Fundamental principles; -- Ab initio methods; -- Semiempirical methods; -- Density functional theory; -- Molecular mechanics; -- Molecular dynamics and Monto Carlo simulations; -- Predicting molecular geometry; -- Constructing a Z-matrix; -- Using existing basis sets; -- Molecular vibrations; -- Population analysis; -- Other chemical properties; -- Importance of symmetry; -- Efficient use of computer resources; -- How to conduct a computational research project; -- Advanced topics; -- Finding transition structures; -- Reaction coordinates; -- Reaction rates; -- Potential energy surfaces; -- Conformation searching; -- Fixing self-consistent field convergence problems; -- QM/MM; -- Solvation; -- Electronic excited states; -- Size consistency; -- Spin contamination; -- Basis of customization; -- Force field customization; -- Structure-property relationships; -- Computing NMR chemical shifts; -- Nonlinear optical properties; -- Relativistic effects; -- Band structures; -- Mesoscale methods; -- Synthesis route prediction; -- Applications; -- Computational chemist's view of the periodic table; -- Biomolecules; -- Simulating liquids; -- Polymers; -- Solids and surfaces
ER  -