Author Topic: TmoleX 4.5.2 Bug and Bugfix [IMPORTANT]  (Read 999 times)

uwe

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TmoleX 4.5.2 Bug and Bugfix [IMPORTANT]
« on: February 16, 2020, 07:54:58 pm »
Hello,

TmoleX version 4.5.1 (and only 4.5.1) from November 2019 does incorrectly read the Turbomole basis set library of version 7.4.1 for H and He. The first polarization function of most def-*, def2-*, dhf-* and x2c-* basis sets is not correctly written to disk (exponent of 5.2 instead of 0.8 for H).

Note that Turbomole itself is not affected, this bug is present in the graphical user interface TmoleX only.

A new version (4.5.2) has already been released, new installers for the full version and also for the TmoleX client version are available for download. The full version is available for download from your COSMOlogic download account, the client version is available from here:
http://www.cosmologic.de/support-download/downloads/tmolex-client.html

Sorry for the inconvenience,

Uwe