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- quantum chemistry - FCIDUMP file from UHF calculation in PySCF - Matter . . .
Background In PySCF, one can use from_chkfile() to Read SCF results from PySCF chkfile and transform 1e, 2e integrals using the SCF orbitals The transformed integrals are then written to FCIDUMP f
- quantum chemistry - Visualize electron density using pyscf - Matter . . .
Visualize electron density using pyscf Ask Question Asked 4 years, 5 months ago Modified 3 years, 8 months ago
- 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
- quantum chemistry - How to specify isotopes in PySCF? - Matter Modeling . . .
I'm using Qiskit-Nature with PySCF driver to calculate PES of simple molecules And my question is about PySCF If there is a way to specify isotopes of atoms in PySCF, how may I do it? PS: I've c
- 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
- How to calculate the Fock matrix in the molecular orbital basis PySCF . . .
I am interested in calculating the Fock matrix in the molecular orbital basis with PySCF, though I am not clear on the methodology behind this task In my attempt, I use the following script (for
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