The whole quantum chemistry parameter is operated under the Dmol3 software package, after establishing the molecular structure model, the spin is not fixed, and the B3LYP correlation function of the general letter of the generalized gradient approximation (GGA) is used, the double-number plus d base group, and the B3LYP correlation function is used for geometric optimization. When you're done, select the chemical properties that will be calculated in the task options and click RUN. Wait until the calculation is over and analyze the resulting files.
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