Вычислительная химия

Учебно-методический материал по программе повышения квалификации «Новые материалы электроники и оптоэлектроники для информационно-телекоммуникационных систем». - Нижний Новгород, ННГУ, 2006. - 46 с. В пособии описываются методы современной квантовой химии и их использование для решения химических задач. Особое внимание уделяется на существующий в настоящее время "инструментарий" и особенности его использования. Описываются приемы и алгоритмы орг...

Учебно-методическое пособие. – Иркутск, ИГУ, 2006. – 87 с. Рассмотрено практическое использование методов квантовой химии для компьютерного моделирования молекулярных систем. Изложены детали использования методов квантовой химии, расширяющие рамки общего курса «Квантовая механика и квантовая химия». Предложены задания, позволяющие читате- лю освоить на практике ключевые шаги квантово-химического расчета: выбор модели, задание и оптимизация моле...

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...

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...

Taylor & Francis. 2005. 530 p. Some Theoretical Applicatrions of Organic Photochemistry: Excited State and Open Shell Examples Computational Investigation of Photochemical Reaction Mechanisms Spin-Orbit Coupling Photochemistry from First Principles and Direct Dynamics The Study of Nitrenes by Theoretical Methods Semiempirical MR-CI Calculations for Organic Photoreactions Natural Bond Orbital Analysis of Photochemical Excitation, With Illustr...

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...

John Wiley & Sons, Inc. , 2001, 408 p. A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. P...