Introduction to terms
The calculation can simulate the system in gas phase and solution, and simulate the ground state and excited state. Gaussian 03 can also calculate the periodic boundary system. Gaussian is a powerful tool to study such as substitution effect, reaction mechanism, potential energy surface and excited state energy.
Gaussian 03 is a system connected by many programs, which is used to perform various semi empirical and ab initio molecular orbital (MO) calculations. Gaussian 03 can be used to predict many properties of molecular and chemical reactions under gas and liquid conditions, including:
Xylitol Molecular Model Made by Gauss Software Energy and Structure of Transition States
Vibration frequency
A spectrum of xylitol calculated by gauss software Thermochemical properties
Bonding and chemical reaction energy
Chemical reaction path
molecular orbital
Atomic charge
Electric multipole moment
NMR shielding and magnetization coefficient
Spin spin coupling constant
Vibratory circular dichroism intensity
Electron circular dichroism intensity
g tensor And other tensors of hyperfine spectrum optical rotation
Vibration rotation coupling
Vibration analysis of anharmonicity and vibration rotation coupling
Electron affinity and ionization potential
Polarization and hyperpolarizability (static and frequency dependent)
Gaussian program flag Electrostatic potential and electron density
The calculation can be performed on the ground state or excited state of the system. It can predict the energy, structure and molecular orbital of periodic systems. Therefore, Gaussian 03 can be used as a powerful tool to study many chemical topics, such as the influence of substituents, chemical reaction mechanism, potential energy surface and excitation energy, etc.
Gaussian 03 considers the needs of users when designing programs. All standard inputs adopt free format and mnemonic codes. The program automatically provides reasonable default options for input data. The output of calculation results contains many explanatory notes. In addition, the program provides many option commands for experienced users to change the default options, and provides an interface for the user's personal program to connect to Gaussian 03. The author hopes that their efforts can enable users to focus on the application of methods to chemical problems and the development of new methods, rather than on the skills of performing calculations.
