A. With GAMESS-US, you can perform the following calculations.
- Energy Calculations: Compute total energy, correlation energy, and other related properties for molecules in different electronic states.
- Geometry Optimization: Optimize molecular geometries to find the most stable structures or transition states.
- Electronic Structure Calculations: Perform Hartree-Fock, DFT, and various post-Hartree-Fock methods (e.g., MP2, CCSD) to analyze the electronic structure of molecules.
- Vibrational Analysis: Calculate vibrational frequencies to study the vibrational properties of molecules including IR spectra and Raman Spectrum.
- Optical Properties: Perform time-dependent DFT (TD-DFT) calculations to study the optical properties of molecules, including the calculation of UV-Vis spectra to understand electronic transitions and absorption characteristics…
- Reaction Pathways: Study reaction mechanisms and pathways using methods such as intrinsic reaction coordinate (IRC) calculations nudged elastic band (NEB) calculation
- Excited State Calculations: Analyze excited states of molecules using methods like configuration interaction singles (CIS) and time-dependent DFT (TD-DFT).
- Solvent Effects: Model solvent effects on molecular properties using continuum solvation models such as the Polarizable Continuum Model (PCM).