Sto and Gto

STO AND GTO
INTRODUCTION

The wide application of computational chemistry helps us for the calculation of MOs of a
given molecule

If we can calculate the MOs for a molecule, then we can know lots of things about the
molecule, including its:
• energy
• electron density
• electrostatic potential
• transition state (if any)
• frequency

However, calculating MOs is not that easy. The computer, does this for us. But, we must
provide some information .

Input files for all of the major computational chemistry packages contain three parts:
1. Geometry which includes
o Bond lengths
o Bond Angles
o Dihedrals
2. Kind of Calculations:
o Single point energy
o Frequency
o Transition state
o Electron density
o Electrostatic potential
3. Starting set of mathematics and approximations
o Calculation method (molecular mechanics, semiempirical, or ab initio)
o Type(s) of approximation (Hartree-Fock, Moller-Plesset, etc.)
o Basis Set Approximation
 BASIS SET
Atoms are associated with atomic orbitals and the atomic orbitals are described by atomic centered
functions.
 These atom centered functions are called basis functions and the collection of basis function are
called basis set.
A basis set is a set of mathematical equations used to represent the atomic orbitals occupied by the
electrons and their energies.
It helps us to calculate the molecular orbitals using LCAO Approximation.
Basis set in common use have a simple mathematical form for representing the radial distribution of
electron density.
Most commonly used are Gaussian type basis sets(GTO) and Slater type orbitals(STO)
SLATER TYPE ORBITALS (STO)
•STO
 are named after the physicist John C. Slater, who introduced them in 1930.

Slater type orbitals are functions used as atomic orbitals in the linear combination
of
atomic orbitals methods.

They describe the electron distribution quite well,but they are not simple enough
to manipulate mathematically.

STOs require more calculations, which take tremendous amount of work and
time.

The equation for STO is given as;
• N is a normalization constant.
• a,b,c control angular momentum,L=a+b+c
• (zeta) controls the width of the orbital. large gives tight functions and small
gives diffuse function.
• r is the radius.
 Their calculation have been found to be more accurate than GTOs.
GAUSSIAN TYPE ORBITALS(GTO)
• In 1950, an alternative has been proposed to the use of STO.


The scientist changed the radial decay from to .
AO like functions are changed to have the form of a gaussian function. These are
called gaussian type orbital.
 From computation stand point GTO are more convenient but they have specific
features that diminishes their utility as basic functions.
GTOs calculation are much faster than STOs but they are less accurate than STO.
• The Equation for GTO is given as

• N is a normalization constant.
• a,b,c control angular momentum,L=a+b+c
• (zeta) controls the width of the orbital.
 By adding several GTOs, we were able to mimic the STOs accuracy.
 In fact, as the number of GTOs used increased, the better they were able to model the
STO equation.
 When using GTOs to model STOs, the new equations are given a new name.
 They are identified as STO-nG equations where n is a constant that represents the
number of GTOs used.
 For instance, two common equations are the STO-3G and the STO-6G in which 3 and
6 GTOs are used respectively.
 In the graph the solid line indicate the slater type orbitals.
 first we introduce one gaussian type orbotal but it doesnot meet the reasonable accuracy.
 Now increase the number of gaussian to 2, we can see that the result approaching to the reasonable
accuracy with STO.
 So as we increase the gaussian again ,we can understand that it is closer to the accuracy.
 Therefore, for this 1s orbital slater function, we can go with 3 GTO, i.e. STO-3G.
 Now the values are more accurate , almost nearing to the STO accuracy.
 Problem: STO’s are more accurate, but it takes longer to compute integral using them.
 Solution: Use linear combination enough GTOs to mimic a STO.
 When a basis function is defined as a linear combination of gaussians, it is referred to as a

“contracted”
basis function and the individual gaussians from which it is formed are called primitive gaussian type
orbitals(PGTOs).
 The basis set formed in the above manner are generally termed as STO-nG.
 It was discovered that the optimum combinaion of speed and accuracy when comparing to the
calculations using STO was observed for n=3, that is STO-3G.
CONTRACTED GAUSSIAN-TYPE ORBITALS(CGTO)
• STOs are more accurate, but it takes longer to compute integrals using them.

So we use a linear combination of enough GTOs to mimic an STO.
A combination of GTOs used to mimic an STO is calles STO-nG even though it is

made of contracted GTOs.
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STO AND GTO

It helps us to calculate the molecular orbitals using LCAO Approximation.

• In 1950, an alternative has been proposed to the use of STO.

The scientist changed the radial decay from to .

 Solution: Use linear combination enough GTOs to mimic a STO.

 When a basis function is defined as a linear combination of gaussians, it is referred to as a

So we use a linear combination of enough GTOs to mimic an STO.

A combination of GTOs used to mimic an STO is calles STO-nG even though it is

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