Fortunatus R. Jacob

4 Questions 20 Answers 0 Followers

Questions related from Fortunatus R. Jacob

I want to calculate Potential Energy Curves for isomers which have different symmetry groups in Gaussian package. How can I fix the geometries?

During optimization the geometries tend to change from one symmetry group to another, therefore the output file does not produce the intended structure because of change of symmetry. I want to fix...

30 January 2022 2,983 3 View

Between DFT and TDDFT, which one is better for computation of electronic properties chitosan constituents?

I would like to know the best method and software for computation of electronic properties of the monomers, dimers and trimers of the chitosan constituents.

19 February 2017 3,902 17 View

Is is possible to model a reaction between core-shell catalysts like Fe3O4@MnO2 and alcohol e.g. benzyl alcohol?

I want to model a reaction between solid state catalysts of a core-shell system for example Fe3O4@MnO2 and an alcohol for example benzyl alcohol. In this case I want to determine the activity of...

09 February 2017 433 2 View

Can anyone help me with some open source softwares which are capable of CCSD method to be applied in computational and theoretical chemstry?

Computational chemistry, quantum chemical computations

04 January 2017 522 14 View