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mukuruku
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hey can anyone give me some literature on how work with those programs (Orca, gaussian, gamess) ? I need to do optimization on large quantum system with those programs but at my university i can not find any literature.
Orca is a quantum chemistry software package used for calculating electronic structures and properties of molecules and solids. It is based on density functional theory (DFT) and is considered to be one of the most accurate and efficient quantum chemistry programs available.
Gaussian is a popular software package used for computational chemistry calculations. It is also based on DFT and is known for its high accuracy in calculating molecular structures, energies, and properties.
GAMESS (General Atomic and Molecular Electronic Structure System) is a quantum chemistry software package that is widely used in both academia and industry. It is based on ab initio methods and is known for its versatility in handling a variety of chemical systems.
To use these software packages, you will need to have a basic understanding of quantum chemistry and computational methods. You can start by reading the user manuals and tutorials provided by the developers, or take courses on computational chemistry. Additionally, you may need to obtain a license to use these programs.
Yes, there are other quantum chemistry software packages available, such as NWChem, MOLPRO, and Q-Chem. Each program has its own strengths and limitations, so it is important to choose the one that best suits your research needs.