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2 votes

How can I change the mass of an electron in the hamiltonian on a PySCF calculation?

As already stated above, PySCF works with atomic units. This means that the electron mass is implicityly baked in the equations. In the molecular Hamiltonian, the only term that depends on the mass is ...
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7 votes

How can I change the mass of an electron in the hamiltonian on a PySCF calculation?

The electron mass is set in pyscf/data/nist.py along with other physical constants, ...
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5 votes

How can I change the mass of an electron in the hamiltonian on a PySCF calculation?

I'm afraid I don't think PySCF has the functionality... (I could be wrong!) PySCF uses libcint to calculate all atomic orbital integrals. You would likely need to modify this codebase / find a ...
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