I am trying to do an ROHF calculation on N atom using PySCF. I am able to get the SCF to converge, but it fails when I try to write the FCIDUMP file from the corresponding chk file that was generated. import pyscf from pyscf import cc, lib, tools from pyscf.gto.basis import parse_gaussian ...

When using DFPT or the finite displacement (also known as the frozen phonon) method to compute surface phonon spectra, it is generally necessary to perform high-precision optimization on the slab structure. My question is, when optimizing this slab structure, should the atoms in the bottom layers...