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Lecture 6 - Methods of Computational Chemistry

Computational chemistry aims to solve chemical problems by simulating systems at an atomic level using two main methodological families: quantum chemical methods and molecular mechanics. Classical methods include molecular mechanics and molecular dynamics, while quantum chemistry methods encompass semi-empirical methods, ab initio methods, and density functional theory. Each method varies in accuracy and computational demand, with ab initio methods relying on first principles and semi-empirical methods using experimental data for parameterization.

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17 views25 pages

Lecture 6 - Methods of Computational Chemistry

Computational chemistry aims to solve chemical problems by simulating systems at an atomic level using two main methodological families: quantum chemical methods and molecular mechanics. Classical methods include molecular mechanics and molecular dynamics, while quantum chemistry methods encompass semi-empirical methods, ab initio methods, and density functional theory. Each method varies in accuracy and computational demand, with ab initio methods relying on first principles and semi-empirical methods using experimental data for parameterization.

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Computational Chemistry

Methods

Prepared By Course Teacher


Taslima Ferdaus Shuva Nushrat Jahan
Assistant Professor, Oyshi
Dept. of CSE Lecturer, Dept. of
CSE
Definition
The main objective of computational chemistry is to solve chemical problems by simulating
chemical systems (molecular, biological, materials) in order to provide reliable, accurate and
comprehensive information at an atomic level.
To this end, there are two main methodological families: those based on quantum chemical
methods and those based on molecular mechanics.

The former are methods in which the electrons are explicitly accounted for, while in the
latter their presence is hidden in the force field.
Computational
Chemistry
Methods
1. Classical Methods
2. Quantum chemistry method
Classical Methods
.
1. Molecular Mechanics
2. Molecular Dynamics

Quantum chemistry method:-

2. Semi empirical Methods.


3. Ab initio Methods.
4. Density functional Theory
Molecular Mechanics

▹ Molecular Mechanics • Molecular mechanics programs use equations based on


classical physics to calculate force fields.

▹ • Atoms treated as spheres, bonds as springs and electron are ignored.

▹ • It assume that the total potential energy (Etotal) of molecule is given by sum of all
the energies of attractive and repulsive forces between atom in structure
▹ The molecular mechanics equation E = EB+EA+ED+ENB*

*EB = The energy involved in the deformation bond either by stretching or compression. EA = The energy involved in the angle bending . ED
= The torsional angle energy. ENB = The energy involved in the interaction between atoms that are not directly bonded.
Molecular Dynamics

▹ • Molecular dynamics is a molecular mechanics program designed to mimic the


movement of atoms within a molecule.

▹ • Molecular dynamics can be carried out to a molecule to generate different


conformation which on energy minimization, give a range of stable
conformation. Alternatively bonds can be rotated in a stepwise process to
generate different conformation
▹ https://www.youtube.com/watch?v=lLFEqKl3sm4
Quantum Chemistry Method

▹ Quantum mechanics is based on arrangement of electrons of molecule and


interaction of those electron with electron and nuclei of other molecule.

▹ It based on the realization that electron and all material exhibit wave like
properties.

▹ The Quantum mechanics based on finding solution to Schrödinger wave


equation.
Ab Initio method

• Ab initio translated from Latin means from “first principles”.

• This refers to the fact that no experimental data is used and computations are
based on quantum mechanics.

• It derived directly from theoretical principle


Different Levels of Ab Initio Calculations

1. Hartree-Fock (HF)
2. Density Functional Theory (DFT)

Hartree-Fock (HF)
The simplest ab initio calculation.
• It based on Central field approximation.
• The major disadvantage of HF calculations is that electron correlation is not taken into
consideration.

Density Functional Theory


Considered an ab initio method, but different from other ab initio methods because the wave
function is not used to describe a molecule.
• Density functional theory in which total energy is expressed in term of total electron density
is used.
• DFT methods take less computational time than HF calculations and are considered more
accurate.
Semi-empirical Quantum Methods

represents a middle road between the mostly qualitative results available


from molecular mechanics and the high computationally demanding
quantitative results from ab initio methods.

• Semi empirical methods use experimental data to parameterize equations.

• Like the ab initio methods, a Hamiltonian and wave function are used.

• Less accurate than ab initio methods but also much faster.

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