Free download Introduction to Computational Chemistry (3rd edition) written by Frank Jensen in pdf.
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics:
- Polarizable force fields
- Tight-binding DFT
- More extensive DFT functionals, excited states and time dependent molecular properties
- Accelerated Molecular Dynamics methods
- Tensor decomposition methods
- Cluster analysis
- Reduced scaling and reduced prefactor methods
Very good book for picking up intuitions quickly on quantum chemistry. Explanations are very clear and well referenced. The scope is very thorough, I have not yet found a topic in quantum chemistry that is not at least somewhat covered in it.
Some of the more advanced topics (e.g. MCSCF, CASSCF) lack a bit in terms of mathematical explanations so it is to be understood that this book is indeed an introduction to an advanced topic.
Buy if you’re looking for intuitive and spotlessly clear explanations of modern approaches to quantum chemistry and/or want to build quick understanding about a specific sub-topic. If you’re looking for more in depth rigorous mathematical treatment of the subject, you might want to look for other options; yet this book is still worth having if you can afford it.
- Force Field Methods
- Hartree–Fock Theory
- Electron Correlation Methods
- Basis Sets
- Density Functional Methods
- Semi-empirical Methods
- Valence Bond Methods
- Relativistic Methods
- Wave Function Analysis
- Molecular Properties
- Illustrating the Concepts
- Optimization Techniques
- Statistical Mechanics and Transition State Theory
- Simulation Techniques
- Qualitative Theories
- Mathematical Methods
- Statistics and QSAR
- Concluding Remarks
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