Keshab Kumar Adhikary

8 Questions 7 Answers 0 Followers

Questions related from Keshab Kumar Adhikary

Convergence failure in gaussian-16 optimization job, how to resolve it?

I am working in Gaussian 16 for an Optimization job where a hydroxyl radical is attacking. However, I need to get an optimized reacting complex optimized structure. The whole structure is neutral...

28 June 2025 3,368 3 View

How can I optimize the problem regarding the radical interaction?

I am calculation for optimization of TS of an aromatic molecule and a hydroxyl radical. In this DFT calculation, I am using the functional B3lyp/6-311+G(d,p) in the Gaussian16. The charge and...

05 April 2024 8,548 1 View

What is the meaning of this error, "RWCPar cannot convert versions"?

I am trying for a TS calculation in gaussian-16W. Several times I tried but results same>. The end of the file it is the message. Can anyone help me to solve the problem? I am using...

08 January 2021 3,962 1 View

Can anyone help me, how to calculate molecular electrostatic activation using Gaussian-16W ?

I am trying to calculate the electrostatic activation of an aromatic molecule containing H, C, N, S, and P. This is a cycloaddition reaction to an unsaturated structure. I am using the...

22 December 2020 2,015 0 View

Is it possible to design a unite cell from the Supercell structure in Material Studio?

I am working with the Graphene supported organic layer. I have an optimized 3x3 graphene sheet. Now I like to assemble the organic layer on it and then transformed it into an 8x8 sized supercell...

20 October 2020 7,009 3 View

Could you please answer the following Gaussian 09 error message?

I am working in Gaussian-09 for the optimization of a Pd-based structure. I used B3LYP functional and overall basis set DGDZVP. I used the SCRF method for DMF solvent. My input line was as...

12 June 2020 2,128 3 View

A Serious Issue That I Have Faced and Need Help ... Can anyone?

Dear Colleagues, I am working with DMol3 in Biovia Material Studio 2017. Recently while I am working for optimization of a Graphene single sheet 8 x 8, it showed a strange failure notice. I tried...

30 May 2020 8,544 5 View

How to find the proper transition state in a DFT calculation?

Dear Researchers, I am trying to find a TS. It is a computational DFT calculation using Gaussian09. I am using the following input section: %chk=tssb36.chk %mem=1000MB %nproc=4 #...

21 March 2020 7,084 6 View