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Unresolvabe inconsistency between charge and multiplicity and orbital occupancies. Orbital data will be ignored. This is an error getting while opening a molecule using gauss view after the...
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I need to optimize few structures in a dielectric medium particularly in phosphoric acid. Can anyone help me with this ? I am unable to find the exact value of dielectric constant of phosphoric...
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Hi everyone, I am trying to understand the correlation between normal absorption spectra, excited state esp charges with the two photon cross-section for a few highly conjugated molecules. So can...
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Hello everyone! A typical application of electron density difference plots is in the interpretation of electronic transitions. So I am trying to understand electron density difference between...
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I have few systems and I would like to calculate binding energy for them using Gaussian 09 package. Could you please anyone suggest how to do it? Thank you so much in advance.
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We were trying to calculate the redox potentials for few different systems in different solvents using PCM model in Gaussian 09 to understand the electron transfer process. Please anyone can...
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When we are doing transition state calculations and IRC , we will have the thermodynamic parameters like Gibbs free energy, Enthalpy ,activation energy etc...in a log file. Any suggested references?
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