From what I'm reading, simulation of auto-ionization in liquid substances is hard to do using gas phase DFT or AIMD . I am using ORCA to do my work and I must confess that I'm shocked to see that when using modern functionals like wB97X-D3 and r2SCAN-D3, and even when going with a triple zeta basis set I wasn't able to see a single auto-ionization at 300 K in a box containing 50 water molecules or 30 DMSO molecules after 2000 1-fs steps or more.
My silly question is: is this calculation possible without using more specialized software like CP2K or am I doing something terribly wrong?
- Y. Fu, L. Liu, R.-Q. Li, R. Liu and Q.-X. Guo, J. Am. Chem. Soc., 2004, 126, 814–822.
- L. R. Pestana, N. Mardirossian, M. Head-Gordon and T. Head-Gordon, Chem. Sci., 2017, 8, 3554–3565.
- P. L. Geissler, C. Dellago, D. Chandler, J. Hutter and M. Parrinello, Science, 2001, 291, 2121–2124.