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The calculation with splines give a reliable results , and the input and output of VMC for ground and excited state are showed below: ground state excited state [QE2QMCPACK.tar.gz](https://github.com/user-attachments/files/23980390/QE2QMCPACK.tar.gz)

version of python is 3.0

OK, thank you, I try it again and it converts successfully.

I want to test the QMC calculation of O2_MSD_PySCF, the QMCPACK inputs are convert successfully, but the VMC energies are wrong, which is positive value, and the BFD pseudopotential are...

Version of QMCPACK is QMCPACK-dev, and the error of HDF5 is the key word wrong "convert4qmc -orbitals o2.h5 -multidet o2_multidet.h5" when change -multidet o2_multidet.h5 to -multidet o2.h5, the convert4qmc runs...

Hello, jtkrogel! My question is similar to #5081, which is whether using the MPC correction leads to a significant difference in the final DMC energy. The MPC correction energy is...

The PySCF is 3.8 version, and the QMCPACK is 3.11.0 version. In QMCPACK manual, if i want to use multideterminant, the introduction about it is "Multiple schemes to generate a...

[o2.py.zip](https://github.com/QMCPACK/qmcpack/files/12679103/o2.py.zip) This is the input file from PySCF, the multi-determinant will obtain when we run o2.py, but it can't convert to a format of QMCPACK

GAMESS has been uesd before, but it can't offer a kohn-sham orbital of DFT. The QP hasn't been used now.

we have a test that the orbital information is offered by *.H5 which gennerated by PySCF software and the information about multideterminant is added to the *.wfj.xml file with GAMESS...