Dr. Gaurav Jhaa Blogs

  Basis Set in Theoretical Chemistry: An Introduction In theoretical chemistry, the concept of a basis set plays a fundamental role in the calculation of molecular properties. A basis set is a collection of functions used to approximate the wavefunction of a molecule. The wavefunction represents the quantum mechanical state of a molecule, and its calculation is the foundation for the prediction of molecular properties such as bond lengths, bond angles, and energies. The choice of basis set significantly affects the accuracy and computational cost of the calculation. Therefore, selecting the most suitable basis set is critical for obtaining reliable and accurate results. We will be looking at... ·          why we use basis sets. ·          the physical meaning of basis sets. ·          why to use STOs and GTOs. ·          how we use basis sets. ·          basis set notation. ·          choosing a basis set ·          the quality of basis sets.       BSSE ·          methods vs basi

  The DMol3 tool in Materials Studio is a density functional theory (DFT) based electronic structure calculation program, which can be used to predict the properties of materials at the atomic and molecular levels. It is based on the DMol3 code developed by the company Materials Design, which was later acquired by Accelrys (now part of Thermo Fisher Scientific). The DMol3 tool in Materials Studio allows users to perform calculations on a wide range of systems, including molecules, surfaces, and solids. It can be used to predict various properties, including total energy, band structure, electronic density of states, and vibrational frequencies. One of the key features of the DMol3 tool is its ability to perform calculations with various exchange-correlation functionals, which are used to approximate the exchange-correlation energy in DFT calculations. This includes popular functionals such as the local density approximation (LDA), the generalized gradient approximation (GGA), and hybri