Author Topic: Publications for TURBOMOLE v. 5.7 and 5.8 Uranium basis sets and ECP  (Read 10099 times)

Jonas

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Dear community --

which publications have to be cited when using the TURBOMOLE v. 5.7 Uranium ECP, and the TURBOMOLE v. 5.8 Uranium ECP and def-TZVP (14s13p10d8f1g)/[10s9p5d4f1g] basis set?
A simple quotage of TURBOMOLE won't be enough, I'm afraid ...

If not done already in v. 5.9, maybe these publications could be included in the basis set library as commentary, as for the more popular elements?

Thanks in advance,
Regards, Jonas

Arnim

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Hi,

the TZV-core ((14s13p10d8f) / [10s9p5d4f] ) is taken from:
Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209.
I don't know, where the g-function is from.

Arnim