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8 votes
2 answers
2k views

Convert ase atoms to pymatgen structure

I have atom_row from ase_db. I have tried various methods but they all fail. Seems like I'm missing a lattice, but I don't know what that is and where I can get it ...
11 votes
2 answers
2k views

What are Pair Natural Orbitals?

Recently, I came across electron correlation methods that use local pair natural orbitals (LPNOs) or domain-based local pair natural orbitals (DLPNO), such as DLPNO-MP2, DLPNO-CCSD etc. The dynamic ...