Tatiana Korona

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Questions related from Tatiana Korona

Gaussian - field option uses standard instead of input orientation - how to overcome this?

In Gaussian, the keyword Field=z+n adds an electric field 0.000n in the z direction of the "standard" orientation, which can be different from the "input" orientation. Is there a safe way to force...

12 July 2025 8,448 4 View

Gaussian SCF convergence problem in geometry optimization - is there a possibility to restart from a converged SCF obtained in a smaller basis set?

I perform a geometry optimization with some DFT in a basis set A with Gaussian. After several steps of a geometry optimization procedure the next step fails because the self-consistent procedure...

17 April 2025 6,408 2 View

Does anybody know how to run DFT with the B97-3c functional in Gaussian16?

B97-3c has been proposed in B97-3c: A revised low-cost variant of the B97-D density func...

26 January 2023 6,936 2 View

Replacement for NIST - data for diatomic molecules

The National Institute of Standards and Technology (NIST) is closed now, as are its web pages, which we used to show our undergraduate students as an easy way of finding some data for diatomic...

07 October 2013 4,858 2 View