Mueller M. Fundamentals of Quantum Chemistry. Molecular Spectroscopy and Modern Electronic Structure Computations

Royal Society of Chemistry, 2003. - 192 pages. The two volumes of "Maths for Chemists" provide a resource for all undergraduate chemistry students and are particularly focused on the needs of students who may not have studied mathematics beyond GCSE level (or equivalent). The texts are introductory in nature and adopt a sympathetic approach for students who need support and understanding in working with the diverse mathematical tools required in...

Royal Society of Chemistry, 2003. - 200 pages. The two volumes of "Maths for Chemists" provide a resource for all undergraduate chemistry students, but are particularly focused on the needs of students who may not have studied mathematics beyond GCSE level (or equivalent). The texts are introductory in nature and adopt a sympathetic approach for students who need support and understanding in working with the diverse mathematical tools required i...

Wiley-VCH; 2007. - 294 pages This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a...

Wilеy-Intеrscience, 1999, 555 pages Monte Carlo methods have become a widely used computational approach to many-dimensional problems in chemical physics. They provide techniques for quantum mechanical, classical mechanical, and statistical mechanical simulations of molecular processes and thermo-dynamics in chemistry, physics, and biology. No single previous volume has brought together the latest trends in Monte Carlo simulations. In sixteen d...

2nd ed. - Gaussian, Inc. Pittsburgh, PA, 1996. – 304 p. This book serves as an introduction to the capabilities of and procedures for this variety of computational chemistry. It is designed to teach you how to use electronic structure modeling to investigate the chemical phenomena of interest to you. This work was developed using the Gaussian series of computational chemistry programs for all of its specific examples and exercises (specifically...

2nd ed. , 2007. - 620 p. Introduction to Computational Chemistry Frank Jensen Odense University, Denmark Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research. Introduction to Computational Chemistry provides a comprehensi...

Springer, 2006, Pages: 367, ISBN: 3540255427 Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding metho...

University of Bonn, 2010, 489 p. Version 2.8-20 September 2010 Manual for Quantum Chemistry computational package ORCA. ORCA package is free of charge and can be installed on all computation facilities. This manual provides a description and explanation on how to set up Ab initio, HF, DFT, TD-DFT, MP2, CI, CCSD(T), semiempirical calculations, geometry optimization, etc. calculations.

This tutorial gives short description on how to prepare step by step, set up and submit calculations using one of the most powerful Computational Quantum Chemistry program - Turbomole.

This is a manual for one of the widely used powerful Computational Quantum Chemistry package for ab initio calculations. It explains how to prepare input, read output and key words for – HF-SCF; – DFT; – frequency calculations (IR, Raman spectra); – geometry optimization; – RI-DFT [Ridft, Aoforce, Escf] – MP2 [Mpgrad] – RI-MP2 [Rimp2] – stability analysis [Escf] – electronic excitations by CIS, RPA, TD-DFT [Escf] – excited state structures and p...