Tatiana Korona

3 Questions 57 Answers 0 Followers

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 8,442 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 6,401 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 6,924 2 View