Freezing and discarding orbitals error: slaterfile is too large

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Fabian Bauch

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Oct 9, 2023, 9:38:29 AM10/9/23

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Dear All,

I am trying to freeze and discard orbitals in NAD-calculations via the inputs ncore = x and ndisc = y, respectively, in the jiri.inp file. However, Newton-X prints all nonadiabatic coupling terms to be 0 in all time steps in the nx.log file and the runnx.error file in in DEBUG folder prints "slaterfile is larger than expected, check the number of electrons in cioverlap input" for every calculation of the coupling terms.

Can anyone help to fix this problem? I am using the precombiled Newton-X version 2.4 (build 06, 2021-11-11).
Kind regards,