# T09-2026 BIOVIA TURBOMOLE: incorrect input using “define” script for molecules containing heavy elements like Uranium

In BIOVIA TURBOMOLE 2026 (Golden Release), the define module fails to correctly set up calculation inputs for molecules containing certain heavy elements.

## Programs

- BIOVIA TURBOMOLE 2026
- BIOVIA COSMOconf 2026
- BIOVIA COSMOtherm 2026

## Operating System

All supported operating systems

## Background

In BIOVIA TURBOMOLE 2026 (Golden Release), the define module fails to correctly set up calculation inputs for molecules containing certain heavy elements. Specifically, for the following elements (Ac, Am, Bk, Cf, Cm, Es, Fm, Fr, Lr, Md, No, Np, Pa, Pu, Ra, Th, U) the default basis set assignment was changed to def2-SV(P), which does not exist for these elements. Even when the user manually selects a valid basis set such as def-TZVP, the Effective Core Potentials (ECPs) required for these elements are not assigned. As a result, calculations involving these elements will produce results inconsistent with the intended input, without visible error or warning to the user. Note that define is also invoked internally by COSMOconf and the calculate script when generating COSMO files, so this issue also affects workflows using those tools with molecules containing the elements listed above.

As a consequence, both BIOVIA COSMOconf 2026 and BIOVIA COSMOtherm 2026 (via its “New Compound” wizard) are also impacted due to their default dependency to BIOVIA TURBOMOLE 2026. BIOVIA TURBOMOLE 2025 was not affected by this issue.

## Solution

Until BIOVIA TURBOMOLE 2026 HF1 is released, users working with molecules containing any of the affected elements (Ac, Am, Bk, Cf, Cm, Es, Fm, Fr, Lr, Md, No, Np, Pa, Pu, Ra, Th, U) are advised to use BIOVIA TURBOMOLE 2025 for these calculations, as TURBOMOLE 2025 is not affected by this issue. If upgrading back to TURBOMOLE 2025 is not an option, please contact BIOVIA Support for guidance on manually specifying ECPs in the control file.

To configure this workaround in BIOVIA COSMOconf and BIOVIA COSMOtherm, the process is the same:

1. Navigate to Extras > Preferences > Jobs
2. Set TmoleX/TURBOMOLE installation directory to TmoleX2025 installation (for example, C:\\Program Files\\BIOVIA\\TmoleX2025)

Jira Change Request: SOLCHEM-2625

The fix for this issue is included in BIOVIA TURBOMOLE 2026 HF1, planned for release.

## How to contact BIOVIA Support

If you have any questions, please contact [BIOVIA Support](https://www.3ds.com/support/).

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