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Describe the bug
We generate a multideterminant wavefunction by GAMESS for N2 molucular, the optimization progress is successful, However, when we do DMC calculation, the energy of DMC is drop a few hartree. it is worth noting that the N2 molecular is at twice the equilibrium bond length. input.zip
To Reproduce
Steps to reproduce the behavior:
release version or git commit hash being built
cmake command
full program/test invocation command
additional steps
Expected behavior
A clear and concise description of what you expected to happen.
System:
system name [e.g. fusiont5, summit]
modules loaded [e.g. output of module list]
other systems where this is reproducible [e.g. "my laptop", "none"]
Additional context
Add any other context about the problem here.
The text was updated successfully, but these errors were encountered:
Describe the bug
We generate a multideterminant wavefunction by GAMESS for N2 molucular, the optimization progress is successful, However, when we do DMC calculation, the energy of DMC is drop a few hartree. it is worth noting that the N2 molecular is at twice the equilibrium bond length.
input.zip
To Reproduce
Steps to reproduce the behavior:
Expected behavior
A clear and concise description of what you expected to happen.
System:
module list
]Additional context
Add any other context about the problem here.
The text was updated successfully, but these errors were encountered: