Mauger Nastasia
Mauger Nastasia
Hello, It depends on how you your CI coefficients were generated. Did you run a subsequent CI job using your MCSCF molecular orbitals as a guess (as advise [here](https://qmcpack.readthedocs.io/en/develop/lab_advanced_molecules.html#appendix-a-gamess-input)), or...
Hello @huangxxxxxxxx , You encountered a `QMCPACK error: HDF5 read failure in hdf_archive::read NbDe.` This is because the `-ci` option in `convert4qmc `generates a new output file. My guess is...
There is still an issue with the CASSCF wavefunctions generated by PySCF. As shown in my PR, I haven’t made any modifications to how the HDF5 file is written, so...
The issue isn't with the CI coefficients themselves, but rather with the MOs. The initial PR was tested on LiH, and the test appears to pass because the wavefunction is...
@prckent The issue is 100% related to the MOs. If someone wants to solve this problem, here is what should be done: - Transform hcore and ERI to the MO...
@prckent 1. This is done by the same developer/team, so absolutely yes! And honestly, I think this is the best solution in the long run for seamless usage across more...
Hello, Are you implying that the current version of the code should be able to preserve the degeneracy of the coefficients? If so, how? I couldn’t find any option for...
Wouldn't it be cleaner and more mathematically rigorous to enforce that the derivative or Lagrangian of one CSF is equal to that of its degenerate counterpart? That is what I...
Hello, Here are both outputs: [cas_6_6_unmodified.wfj.txt](https://github.com/user-attachments/files/21450600/cas_6_6_unmodified.wfj.txt) [cas_6_6_modified.wfj.txt](https://github.com/user-attachments/files/21450601/cas_6_6_modified.wfj.txt) I have corrected my modified input, and the energy now looks reasonable: −230.822464 ± 0.01417. However, I'm still unsure about how to handle...
Yes, it works. I have an energy of -230.847820 ± 0.014805, which is also very close to the GAMESS reference. However, how are the individual coefficients (and hence their signs)...