Compatibility of Newton-X CS 2.6 with ORCA 6.0.1

[Akshay Kumar Rauta]

Dear Newton-X Developers and Users,

I am using Newton-X CS version 2.6 together with ORCA 6.0.1 on an HPC cluster.

I would like to know whether this combination is fully compatible for running nonadiabatic molecular dynamics and related calculations.

I have come across discussions suggesting that there may be compatibility issues between Newton-X CS 2.6 and ORCA 6.0.1 due to changes in the ORCA output format and interface. Could you please clarify.

[Rafael Souza]

Dear Akshay,

The change in the ORCA output is the parsing of oscillator strength. The column with this information changed between versions, from 3 to 6, in run-orca.pl.

The solution I recommend is switching to the Newton-X package: https://newtonx.org/download/

It contains the Newton-X NS, which is the currently supported version and is ready to handle ORCA 6. The package also contains Newton-X CS 2.8, which has also been adapted for ORCA 6.

Best regards,

Rafael