Are non-selfconsistend DFT optimizations possible?


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tried
Dear Niri,

Thank you for the reply. I've tried it, it works but optimizes wrt only the last DFT group. I.e., orbitals are always taken from the first geometry.

What would i like to do is actally optimize with orbitals relaxed with DFT1 then non-self-consistently done with DFT2, for each geometry point. Seems not to pass through the syntax though!

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With best regards,
Grigory Shamov