New answers tagged orca
3
votes
Reintegrate calculation results from ORCA using finer grid?
We have discussed the reproducibility of DFT calculations recently in
J. Chem. Phys. 159, 114116 (2023). The calculations in J. Am. Chem. Soc. 145, 9273–9284 (2023) were carried out with the B3LYP ...
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6
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Accepted
Reintegrate calculation results from ORCA using finer grid?
The standard solution is to run a new ORCA calculation with a larger grid, and read your current wavefunction (from the GBW files that you got) as initial guess:
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ORCA: Getting the error "mpirun noticed that process rank 0 with PID 383161 on node exited on signal 11 (Segmentation fault)."
This workaround solved the problem for the OP.
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