Getting started in computational quantum chemistry

Sam P De Visser

doi:10.3389/fchem.2013.00014

Abstract

Getting started in computational quantum chemistry

Highlights

In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more efficient techniques through parallelization of the calculations and the advent of density functional theory
Applications of “realistic” quantum chemical systems have become possible and as such it is starting to become common practise in fields of, e.g., bioinorganic chemistry and biochemistry, to do experimental studies side-by-side with computational modeling. This means that computational quantum chemistry does not operate in virtual worlds and settings anymore on small atomic systems, but can address major chemical problems
Many experimentally based groups are starting to use computational chemistry methods, almost at a routine basis, nowadays there are some serious caveats with the methods and techniques and often these computational studies cannot be done through “black-box”-procedures but require expert supervision

Summary

Introduction

In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more efficient techniques through parallelization of the calculations and the advent of density functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chemical systems with a total number of atoms well over 100 nowadays. Applications of “realistic” quantum chemical systems have become possible and as such it is starting to become common practise in fields of, e.g., bioinorganic chemistry and biochemistry, to do experimental studies side-by-side with computational modeling.

Results

Conclusion