the JADE Program

an on-the-fly surface hopping code for poly-atomic systems

an on-the-fly surface hopping code for nonadiabatic molecular dynamics of poly-atomic systems

This JADE code has been interfaced with Gaussian, Gamess, Turbomole. the popular TDDFT/TDA has been interfaced, TDHF/CIS is also possible. ADC(2)/CC2 is also interfaced with Turbomole. the interface with the semi-emperical MNDO code is also implemented in this release.

The Langevin Dynamics is implemented now.

Some of the code is still in progress or in testing stage, which would be updated later, if possible. addtional interface to Molpro, Q-CHEM et al., spin orbital coupling, ONIOM/QM/MM feature, force field based dynamics.

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This JADE package and related tools are developed by Prof. Dr. Zhenggang Lan and co-workers at QIBEBT, Qingdao, China, in recent years.

Contact info: Prof. Dr. Zhenggang Lan e-mail - lanzg@qibebt.ac.cn

Likai Du (dulk@qibebt.ac.cn or dulikai@gmail.com) Zhenggang Lan* (lanzg@qibebt.ac.cn)

Thanks to the contributions by
Jun Wang (wang_jun@qibebt.ac.cn) Jing Huang (huangjing@qibebt.ac.cn) Deping Hu (hudp@qibebt.ac.cn)

JADE package Reference:
Likai Du, Zhenggang Lan*; An on-the-fly surface-hopping program JADE for nonadiabatic molecular dynamics of poly-atomic systems: implementation and applications; J. Chem. Theory Comput. 2015, DOI: 10.1021/ct501106d