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Tagged with electron-correlation computational-chemistry
2 questions
8
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2
answers
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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
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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 ...