Issue with COSMO in NX/Turbomole Calculation

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Mohammad Salehi

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Feb 23, 2025, 12:31:04 PM2/23/25

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Dear Newton-X Support Team,

I am working with Newton-X (V 2.4) interfaced to Turbomole (6.6), using the ADC(2) theoretical model. The ADC(2) calculations in the COSMO model have worked fine when using Turbomole (6.6) alone. However, when I switch to the NX/Turbomole interface, I encounter the following error in the Tmp/grad.out file:

*---------------------------------------------------------------------*
| simplified C1 algorithm will be applied |
*---------------------------------------------------------------------*
Illegal input for "cosmorel state".
Ignoring and using groundstate
for solvent relaxation, state=(x)

no COSMO for excited state gradients!
ricc2 ended abnormally

The control file I am using for the ADC(2) calculation to compute vertical excitation is attached.

Could you kindly advise on how to resolve this issue? Any help or guidance would be greatly appreciated.

Thank you in advance for your assistance.

Best regards,
Mohammad

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English daptar

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Feb 27, 2025, 7:27:03 AM2/27/25

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This article talks about the meeting hosted by The Association of South East Town Unions (ASETU), World Igbo Congress, National President of ASETU, Emeka Diwe and Richard Nwachukwu as Secretary of the Congress. There are killer herdsmen killing people on the Igbo land. ASETU has been working to make sure "all town unions across Igbo land have local vigilantes that are functional, well motivated and well equipped". If something like this happens to where I/people in my family live, I would be terrified. This meeting is important because it is a step towards ending this violence in Igboland. I hope the murderers get arrested very soon.