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                                            James Stevenson

Bad wB97X-D3BJ energies with MKL & in-core DFT

With wB97X-D3BJ/6-31G* on the same system, the non-MKL install gives -1964.4305 Hartree for the same system, and the MKL version blows up, not converging within 100 SCF iterations (the non-converged...

Bad wB97X-D3BJ energies with MKL & in-core DFT

If the argument to psi4.set_memory() is reduced to 2 GB (forcing the disk algorithm), the MKL install gives an energy for wB97X-D3BJ/6-31G* of -1964.4297 Hartree, which is reasonable. So I...

Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges

Update: with a clean install of the latest xtb-python, this script gives the output "Failed, Energy is NaN" only for GFN1-xTB and GFN0-xTB. GFN2-xTB now raises the appropriate exception, "scf:...

Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges

Another example: with the latest xtb-python, the following system returns non-finite values for the gradient in GFN0-xTB & GFN2-xTB. With GFN0-xTB, the gradient is an array of mixed np.inf and...