Download the CNEO_Tutorial_Guide for a self-guided, hands-on experience with CNEO calculations on your own personal computer. The full tutorial takes approximately 30 minutes to 1 hour to complete.
The tutorial covers a range of CNEO capabilities, including energy calculations, geometry optimizations, Hessian analyses, CNEO-TDDFT, molecular dynamics, and QM/MM simulations.
It highlights applications to vibrational spectra, ground and excited-state hydrogen dynamics, and isotope effects in gas-phase, condensed-phase, and bio-relevant systems.
Through these exercises, you can gain hands-on experience with how CNEO-DFT and CNEO-MD can be performed at nearly the same computational cost as conventional DFT and AIMD, while enabling accurate studies of hydrogen-related problems with significant nuclear quantum effects.
We hope you enjoy the tutorial!
For questions regarding the tutorial, please contact Yang Yang.