Kamal Kumar

7 Questions 4 Answers 0 Followers

Questions related from Kamal Kumar

Different energy for every run with exactly the same input file?

Hi, I am using EOMCCSD method to perform a very simple single point energy calculation in Gaussian 16, but I am getting either of the two values at the equillibrium geometry of 1.16 angs and 180...

22 August 2023 9,756 1 View

Input file for fragment based method in Gaussian 16?

Hi, I am studying the optimization of water molecule. The molecule is fragmenting in O and H2 and I want to find out whether there is any minimum of the potential at dissociation limit, i.e. what...

01 April 2023 7,227 0 View

SchBiO failed in BiOrCC in Gaussian?

Hi, In order to get fine grid two-dimensional surface, I generated the following input file. But I get the "SchBiO failed in BiOrCC" error after few iterations, is that due to SCF convergence...

02 November 2022 8,828 0 View

Difference in energy in Gaussian Scan and Single Point calculation?

I am using scan to generate the PEC, but at the end point of scan, the resultant energy is different when I do single point calculation at the last point (25 Angstrom in this file). I don't know...

18 October 2022 806 2 View

Excited state using Coupled Cluster method in B2 symmetry of C2v point group?

Hi, I am using Gaussian to calculate excited state energy for a molecule, I want to calculate the state based on irreducible representation, e.g. I want to calculate for 1B2, 2B2 etc. irrep of...

16 October 2022 5,597 0 View

Doing optimization along with Scan command in Gaussian for potential energy curve calculation?

Hi, I am trying to do potential energy calculation of a triatomic molecule (e.g. carbon dioxide), using Gaussian. I firstly calculated initial guess of molecular orbitals using HF method on 6-31G...

18 September 2021 3,949 9 View

Calculation of vibrational energy levels of an electronic state in Gaussian.

Hi everyone, I am trying to calculate vibrational energy levels(v=0,1,2,3,...) of H2 molecule in its ground electronic state. I used Opt Freq commands in Gaussian 09 which gave me fundamental...

01 January 1970 5,570 0 View