Maitrayee Ghosh

6 Questions 9 Answers 0 Followers

Questions related from Maitrayee Ghosh

Is there any way to get enthalpy directly (i.e. without any manual calculation) from a VASP MD run?

I am doing a molecular dynamics simulation run in VASP 5.4. I need to get enthalpy of the system. I just want to get it directly from any of the output files from the VASP run, and not perform...

06 June 2018 6,104 1 View

What are the available computational software to simulating polymers under high pressure?

I am looking for recommendations for the available computational software that can help to study polymers, especially under extreme temperature and pressure conditions.

03 March 2018 1,169 1 View

What are the most efficient methods to study electronic transitions semiclassically?

I am currently using surface hopping method to study electronic transitions involving 2 states. Please let me know what are the other techniques used to study such systems with more accuracy.

09 September 2015 8,150 3 View

What are the current problems in which fewest switch surface hopping method is being applied?

Tully's fewest switch surface hopping method is a semiclassical method to study electronic transitions. This theory is still relevant and can be used to study different problems. Please let me...

09 September 2015 5,494 0 View

How can I write the input file for EOM-CCSD calculation in Molpro?

I want to plot the adiabatic potential energy surfaces (ground and excited states) of a polyatomic molecule. For this, I want to do EOM-CCSD in Molpro. However, I can't do it. Please help.

01 January 1970 3,354 1 View

How to know the symmetry of a frequency mode of a molecule in Gaussian .log file?

I have a molecule which gets optimised in D3h symmetry. I have also done the frequency calculation of that molecule. However, the symmetry of the frequency modes do not get printed and shows a ?...

01 January 1970 650 6 View