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The use of solvation models and the ONIOM layered approach
in Gaussian.
In this lab we will consider two techniques that are very useful to model larger systems:
the use of solvation models to mimic systems in solution, and the use of the ONIOM
model to c
Density Functional Theory and Thermochemistry
using Gaussian.
In this lab we will consider two topics: Density functional calculations and the first
principles calculation of thermochemical data. Density Functional Calculations are only
slightly more expe
Transition states.
A transition state is a first order saddle point on a potential energy surface (PES). The
vibrational spectrum of a transition state is characterized by one imaginary frequency
(implying a negative force constant), which means that in o
Calculating electronic excitation energies
and ionization potentials in Gaussian.
Besides the ground state the electronic Schrdinger equation has excited state solutions,
which can be of interest in chemistry. Calculations on excited states are immediatel
Labs 1/2: Getting started.
In this set of labs we will quickly go through the most widely used features of
calculations using gaussview/gaussian09. I will not give you very detailed instructions.
You will have to find your way using the graphical interfac
Wave function based electron correlation techniques and
potential energy surfaces.
Part I: Introduction, mostly single reference methods.
In this lab we will look at a variety of methods to include electron correlation effects. The
general inclusion of el
Derivation of Harmonic Oscillator form of polyatomic Hamiltonian for the nuclei.
If we denote the coordinates of all the nuclei as the 3N components of a vector
R = ( x1 , y1 , z1 ,., x N , y N , z N )
(1)
we can expand the electronic energy (including nu