Parth Gupta

10 Questions 22 Answers 0 Followers

Questions related from Parth Gupta

How to perform the CBS limit calculation using the CCSD(T) function ?

I have calculated the energies of a particular system at the B3LYP/cc-pVTZ level of theory and would like now to extrapolate to the CBS limit using the CCSD(T) function. Can someone guide me on...

09 March 2020 8,510 4 View

How to model the interaction of small molecules on an ice surface in Quantum Espresso?

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...

03 September 2019 6,892 5 View

How to perform CCSD(T)-F12 calculations using ORCA?

I am interested to perform CCSD(T)-F12 single point energy calculations in conjunction with aug-cc-pVXZ (X= D, T and Q) for small molecular system reactions in gas phase. Can somebody please tell...

11 March 2019 8,310 6 View

How are the open shell CCSD(T) calculations done using Gaussian 09?

While performing CCSD(T) calculations for systems having unpaired electrons, how are the coupled cluster calculations carried out.

17 February 2019 8,265 6 View

What do we mean by fast equilibrium when determining rate kinetics of a radical initiated reaction?

I am actually working on Cl atom/OH radical initiated reactions with various Volatile Organic Compounds theoretically. In general, when we encounter the interaction between the 2 reactants in a...

23 May 2018 1,442 4 View

What is the relation between uptake coefficients and rate constants for a reaction?

I am trying to theoretically model a bimolecular reaction on ice surface. To perform this, I have allowed one of the reactants onto the surface. I am interested to know as to how can the...

22 June 2017 6,441 2 View

How to calculate the T1 diagnostic values while carrying out CCSD(T) calculations?

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...

14 June 2017 7,442 2 View

In Gaussian calculations, how to solve the problem of link 9999?

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...

21 May 2017 1,597 3 View

Can somebody provide me the quantum yield of nitrosobenzene at 248 nm?

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.

25 January 2017 7,738 2 View

How to convert solid nitrosobenzene into vapor phase?

The melting point of nitrosobenezne is more than its boiling point.I am interested to know as to what is the actual procedure to do this conversion.

15 June 2016 4,345 10 View