Saurabh Kumar Singh

2 Questions 1 Answers 0 Followers

Questions related from Saurabh Kumar Singh

How can I estimate the metal-pi interactions?

I am trying to compute the metal-pi interaction. The complex is very constrained and the pi-cloud is around 3 angstrom from the metal center. I can't rotate the benzene ring to avoid the pi cloud...

12 December 2013 980 1 View

Error in estimating zero-field splitting of mononuclear transition metal complexes with ORCA software..

Hi, I am using ORCA 2.9.0 for the calculation of ZFS (CASSCF calculations). After successful convergence it shows the error, when it calculating Spin-Orbit interaction. "Error (ORCA_CASSCF):...

09 September 2012 6,168 0 View