Implementation of nuclear gradients of range‐separated hybrid density functionals and benchmarking on rotational constants for organic molecules

• Published in: Journal of Computational Chemistry
• Main Authors: Risthaus, Tobias, Steinmetz, Marc, Grimme, Stefan
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2014
• Subjects: Orca
• Online Access: http://dx.doi.org/10.1002/jcc.23649; https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.23649; https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.23649

We have implemented the nuclear gradient for several range‐separated hybrid density functionals in the general quantum chemistry code ORCA. To benchmark the performance, we have used a recently published set of back‐corrected gas phase rotational constants, which we extended by three molecules. In o...