Rohit Anand

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Questions related from Rohit Anand

I am doing casscf calculations for transition metal dimers. Getting two types of error L510 and L702?

Want to optimize and see energy for different multiplicity. Getting two types of error L510 and L702. i have attached the input and output file. Calculations are done in gaussian 9.

07 November 2019 2,313 2 View

How to select the active and inactive sites for CASSCF calculations?

I want to do CASSCF calculations for transition metal dimers (eg. Mn2, Cr2, Cu2). Want to optimize and see the energy. Can anyone send me the input file for gaussian.

25 October 2019 6,179 1 View