Maheshwaran Duraiyarasu

3 Questions 11 Answers 0 Followers

Questions related from Maheshwaran Duraiyarasu

How to schedule orca calculations for automatic job running?

Hi, I wish to do automatic orca calculations by putting input files in a queue. For example, I have done geometry optimization, using this optimized structure, I wish to go for Frequency, TDDFT...

08 August 2021 8,241 1 View

Can anyone give me suggestions to sortout ORCA calculation error termination?

I have tried to optimize Fe(III) high spin complex in ORCA program, but the calculation terminating every time with error. I could not able to find the solution from searches. can anybody suggest...

11 August 2018 8,141 19 View

I need step wise procedure to use Easyspin tool in Matlab to analyse/simulate EPR parameters for metal complexes. Can anybody help me?

I want to analyse/simulate the EPR parameters of transition metal complexes such as Fe3+/2+, Cu2+ etc., by Easyspin tool in Matlab. But I am new to Matlab as well as easyspin. Can anyone help in...

21 November 2016 2,119 7 View