Freezing Core orbitals in DFT calculation?

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Forum Regular

6:48:49 AM PDT - Tue, Jun 18th 2013
Hi, Can you send or post your input file ? We don't have an explicit frozen core approach within the DFT module. However, you can use ECPs to achieve this. It depends on what you are looking at. Best, -Niri niri.govind@pnl.gov