Hybrid Functionals In quantum chemistry, hybrid functionals play a pivotal role in enhancing the accuracy of electronic structure calculations. To understand hybrid functionals, it is crucial to examine the foundational theories they build upon: Hartree-Fock (HF) theory and density functional Read more…

Introduction to Density Functional Theory (DFT) Density Functional Theory (DFT) is a widely employed quantum mechanical method in physics and chemistry to investigate the electronic structure of many-body systems, particularly atoms, molecules, and solids. DFT has gained immense popularity because Read more…

Various theoretical approaches based on capture collision theory have been developed to compute the rate coefficients of ion-molecule reactions in the gas phase. These theoretical methods require the electric dipole moment and polarizability of the neutral molecule as input parameters Read more…

Introduction In the realm of computational chemistry and materials science, understanding the electronic structure of systems ranging from individual molecules to complex solids is crucial. Several quantum mechanical methods have been developed to address this challenge, with Density Functional Theory Read more…

Gaussian jobs generate large amounts of intermediate data that are too enormous for checkpoint files to store. Instead, this data is stored in RWF files, which are designed to handle large data volumes. If a Gaussian job is interrupted due Read more…

Identifying Research Problems: Start by conducting a thorough review of existing literature to identify gaps, contradictions, or areas where further investigation is needed. Sometimes, real-world observations or personal experiences can spark research ideas. Pay attention to problems you encounter in Read more…