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Hi all, I am interested to know how do I model the interaction of small esters onto the ice surface. As I am new to QE, I am not sure what parameters should be varied and also how does the input...
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I am facing some problems in relevance to the optimization of Iodine containing molecules, in particular IO radical. The error message which appears says "Atomic Number out of range". I exactly...
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I am carrying out single point energy calculations on the reaction of phenyl radicals with propionaldehyde. In relation to know the multi-reference character in the system, I wanted to know the...
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I understand that this error generally comes when the optimization step didn't complete and it ended abnormally. I have looked into the Gaussian error messages online, which suggested me some...
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Photolysis of nitrosobenzene at 248 nm leads to the formation of phenyl radicals. So to know the phenyl radical concentration, information about the quantum yield is of great importance.
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Actually, I am submitting the job into the Polyrate 8.0 software for my reactants and products to calculate the rate coefficients for a particular reaction. But, in the output, I am getting some...
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I want to carry out some isotopic kinetic studies computationally using Gaussian. But I am not able to optimize OD radicals for this study. Herewith I have attached a sample file. Can some body...
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