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PySCF: Frozen Core FCI calculation - Matter Modeling Stack Exchange PySCF gives the option to freeze orbitals in CISD calculations by: myci = ci CISD(mf, frozen=2) run() However, for FCI calculations myfci = fci FCI(mf, frozen=2) run() frozen is an unexpected keyword How does one freeze selected orbitals? Including how to freeze specific virtual orbitals For instance, if the frozen argument was:
How to get atomic orbital coefficients in PySCF Inside PySCF, in fact the density is constructed on a set of atom centered, radial grids In the PySCF tutorial on DFT, you can see a snippet constructing the density on such a grid You might also want to construct the density on a regularly spaced grid so that you can visualize it directly This can be done using the cubegen module of PySCF
density functional theory - DFT warn: LUMO = HOMO - Matter Modeling . . . I'm trying to do DFT calculations at gamma point of carbon atoms with periodic boundary conditions and atomic orbital basis using the package pyscf I have noticed that pyscf outputs a warning that the LUMO-HOMO gap is zero, i e that LUMO = HOMO for some of the configurations
hartree fock - Molecular orbital values on grid points in PySCF . . . I am looking for a way to easily evaluate individual molecular orbitals on a grid (assuming a single determinant method for now) in PySCF I am aware on how to generate efficient grids for real-space integration (see here for example), and I've also managed to find out how to evaluate the electron density on these grid points, with the