Even though chemists are doing computations over many centuries, the field computational chemistry is the product of modern digital computers. It has been widely acclaimed and considered as one of the key fields in scientific research after Kohn and Pople won Nobel prize for their work in density functional theory.
As you’re here, we assume that you already aware of the significance of Schrödinger’s equation in theoretical chemistry and materials science. Any quantum chemical package is aimed to solve that equation numerically. Depending upon their numerical procedures the accuracy of a method may vary.
There are three distinct computational chemistry methods available.
1. ab initio
2. Density functional theory and
3. Semiempirical methods
Their accuracy and time requirements are like:
ab initio > DFT > Semiempirical
i.e., ab initio took more time to complete but provide very accurate results. Methods like coupled clusters are considered as gold standard in computational chemistry, but they took too much time to complete a single calculation. On the other hand, due to their moderate resource consumption and good accuracy density functional theory (DFT) is the widely used method in theoretical materials science.
All molecular simulation packages’ are categorized under “Molecular Simulations” and the objective is not discuss the theory behind each method but to provide a comprehensive and easiest way to use a particular package like Gaussian or ORCA. The users will be trained to run different systems and to obtain meaningful results.
Presently we offer courses on two packages in three different categories.
Packages: Gaussian 09*, ORCA
1. Basic (using either Gaussian or ORCA)
2. Advanced Properties (Using Gaussian*)
3. Advanced Properties (Using ORCA)
In the basic level molecular design, geometry optimization, vibrational frequency simulation and proper ground state optimization processes will be covered along with the electronic levels and band gap calculation from the optimized geometry.
In the advanced level detailed discussion about geometry optimization along with thermal properties, spectral simulations, optical and electronic properties will be discussed.
For solid state DFT calculations, check here.
Note: * We don’t offer software or installation assistance for Gaussian and you are expected to have a pre-installed package in your system.
Write to us for more details or for any queries.