Rugwed Anil Lokhande

3 Questions 5 Answers 0 Followers

Questions related from Rugwed Anil Lokhande

How to displace a molecule along a particular normal mode?

I am using gaussian09. I want to calculate triple derivative at the minimum of potential energy surface of acetone to get the cubic anharmonicity constant. For that I need to do energy...

14 August 2019 817 6 View

How to get anharmonicity constant value from gaussian? Also what theory is encoded in software to calculate anharmonic frequencies?

I have done anharmonic frequency calculations in Gaussian09.(for acetone). At the end of the output file I can see the anharmonic frequencies. I do not see anharmonicity constant value(for...

22 July 2019 4,307 5 View

Why there is no change in energy of Hydrogen(atom) when field is applied using gaussian software compared to when no field is applied?

I have done SCF calculation for hydrogen atom and in the second job I did the SCF calculation on hydrogen atom with field of 0.05 a.u in a particular direction, but there is no change in energy...

12 July 2019 1,755 2 View