Amit Debnath

4 Questions 3 Answers 0 Followers

Questions related from Amit Debnath

Why am I getting forward conversion rate coefficients to be Zero (0) in a MESMER simulation?

I am getting a rate coefficient (Barts-Widom Phenomenological) to be zero for a unimolecular decomposition reaction. Similar reaction with another conformer of the same molecule gives some rate...

05 July 2023 2,950 2 View

How to get the reaction path from the Polyrate output (.fu27) file using XMOL package?

I am trying to visualize the change in the molecular geometry along the reaction path using the output from the Polyrate17-C package for a gas phase addition reaction. As mentioned in the Polyrate...

20 June 2023 5,147 0 View

Need help in solving the Error in JOB in ORCA?

Below is the error statement I have got while doing the SP calculation through MDCI in ORCA. "Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction,...

17 October 2022 5,640 3 View

Is CCSD(T)-F12//aug-cc-pVTZ single point energy calculation possible in ORCA?

26 August 2022 6,868 1 View