How to perform NMR calculation in Gaussian || NMR

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In Gaussian, various methods can be employed for NMR calculations, including GIAO (Gauge Including Atomic Orbitals) and CGST (Continuous Gauge Transformation). Here's a breakdown of how each method works and how to perform NMR calculations using them in Gaussian:

GIAO (Gauge Including Atomic Orbitals):

Method: GIAO method involves incorporating the effect of the magnetic field directly into the atomic orbitals. It corrects for the gauge origin dependence of calculated properties.
Implementation in Gaussian: Specify the GIAO method by adding the GIAO keyword in the Gaussian input file.
Advantages: GIAO method typically provides accurate chemical shifts and is widely used for NMR calculations.

CGST (Continuous Gauge Transformation):

Method: CGST is another approach to include the effect of the magnetic field in quantum chemical calculations. It's based on a continuous transformation of the molecular Hamiltonian.
Implementation in Gaussian: Specify the CGST method using the CGST keyword in the Gaussian input file.

Advantages: CGST method can also provide accurate results for NMR properties and can be complementary to GIAO calculations.
Here's a basic outline of the steps to perform NMR calculations using these methods in Gaussian:

Set Up Gaussian Input File: Create an input file specifying the molecule's geometry, basis set, and the desired level of theory for the calculation. Include the appropriate keyword (GIAO or CGST) for the NMR calculation method.

Run the Calculation: Submit the input file to Gaussian for calculation. Gaussian will perform the quantum chemical calculations using the specified method to predict the NMR properties of the molecule.

Analyze the Results: Once the calculation is complete, Gaussian will generate output files containing the predicted NMR properties, such as chemical shifts. Analyze these results to understand the behavior of nuclei in the molecule.

Both GIAO and CGST methods are commonly used and can provide reliable predictions of NMR properties, but it's essential to validate the results against experimental data when available and to consider the limitations of each method for specific molecular systems.

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