Rohan Sharma

2 Questions 13 Answers 0 Followers

Questions related from Rohan Sharma

Optimization of large organometallic complex with Gausian16 ?

I am working on the optimization of a transition state (TS) involving a cytochrome P450 model, which includes a porphyrin ring with an Fe center, a cysteine amino acid ligand, and a substrate. The...

17 May 2025 3,371 3 View

Gaussian Error "MaxDer out of range in HSEd. " ?

How to solve the following error for tddft calculations with lc-wpbe functional in gaussian16? MaxDer out of range in HSEd. Error termination via Lnk1e in /apps/gaussian/g16/l914.exe at Fri Dec...

08 December 2023 2,686 1 View