Is the DFT calculation of metal-biomolecular complex using split (GEN) basis set same as the calculation using B3LYP/LANL2DZ?

Lamthaka Willingson @Lamthaka-Willingson

21 May 2024 0 5K Report

I'm working on metal-biomolecular complex. So, i've tried the optimization using split (GEN) basis set by adding additional keyword - Pseudo=Read. However, the program died after few seconds, saying - link died. But, when I try running the program for optimization using B3LYP method using LANL2DZ, it works, the optimization program run succesfully.

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