Sujan K. Sarkar

3 Questions 4 Answers 0 Followers

Questions related from Sujan K. Sarkar

Is the keyword RKS/UKS required or by default present in ORCA for DFT calculation?

I am not sure if RKS/UKS needed to be present as keyword in the ORCA input file for DFT calculation. For example, is RKS B3LYP equivalent to B3LYP (by default)? UKS B3LYP equivalent to UB3LYP (by...

07 June 2021 4,272 5 View

Can someone please provide a beginner's guide or manual for CASSCF calculation of excited state optimization using Gaussian?

I want calculation the singlet excited state of a carbene using CASSCF.

08 January 2020 9,602 4 View

How to run Opt+Freq calculations using different temperatures rather than default 298 K?

Please let me know what should I put as command in input file for running Opt+Freq calculations at different temperatures?

31 August 2017 4,328 4 View