Sekar Dian Fitriyani

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Questions related from Sekar Dian Fitriyani

How can two basis sets (6-31+G(d,P)/LANL2DZ) be fed into the orca input file for geometry optimization of the Ca complex compound in orca 4 2 1?

I need to geometry optimization of the Ca complex in orca 4 2 1 by using mixed basis set (6-31+g(d,p)/LANL2DZ). if known the input file is attached.

02 September 2024 8,483 1 View

How do I solve the error results of running orca optimization?

Hi everybody, I tried launching a BLYP optimization with ORCA starting from a calculation that had already converged at the BP level, using the orbitals and their geometry as guesses. I also...

30 July 2024 1,249 2 View