Vishnu Chari

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Questions related from Vishnu Chari

How to calculate standard free energy change for the following reaction using Born-Haber cycle using DFT?

I am referring Theoretical studies on electrochemistry of p-aminophenol paper for calculating the theoretical redox potential using the described in this paper. I reproduce the DFT calculations...

19 August 2023 3,621 1 View

How to calculate the free energy change of solvation for system A + 2H(+) + 2 e(-) --> AH2 to calculate the theoretical redox potential?

I encountered the calculations in the research article titled "Theoretical studies on electrochemistry of p-aminophenol ." However, I'm having difficulty comprehending the procedure used to...

14 August 2023 1,702 1 View

Gaussian 16, maximum force is not converged, all other parameters converged. How to solve this issue?

I am trying to optimize the geometry of a reactant complex obtained from the IRC. The geometry of the product complex is getting optimized, but in the reactant complex, the maximum force is not...

24 May 2023 8,138 3 View

Do I need to mention the charge infornt of the atom while specifying different basis set for different atoms in a complex if "gen" keyword is used?

I have Cu, C, H, O, N in a complex, and +1 charge on the complex. I am interested in using LANL2DZ basis set for Cu and 6-31G(d,p) basis set for all the other atoms. can someone please suggest me...

28 September 2021 9,062 3 View

How to resolve this issue "hess_init: could not allocate g_rhs_xc" in nwchem?

Hello, I am running frequency calculation using nwchem on an assembled PC with Intel® Core™ i7-9700K CPU @ 3.60 GHz* 8 with 16 GiB ram. the molecule contains 55 atoms (C24H25N5Cu) the input...

07 November 2020 9,586 1 View