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Questions related from Parth Gupta
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 8,409 4 View
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 6,838 5 View
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 8,262 6 View
While performing CCSD(T) calculations for systems having unpaired electrons, how are the coupled cluster calculations carried out.
17 February 2019 8,229 6 View
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 1,409 4 View
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 7,389 2 View
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 1,564 3 View
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 7,676 2 View
