From a QM or QM/MM output, ecoupling-server calculates the electronic coupling in the donor/acceptor or donor/bridge/acceptor electron transfer processes using the FCD [2] Fragment Charge Difference or GMH [3] Generalization of Mulliken-Hush methods.

Users might use the following quantum chemistry softwares to perform QM or QMMM single point calculations: Jaguar, Qsite, Gaussian, Orca and Gamess. Examples and explanations are shown in tutorials section.

If you use our server in your research, please cite us: I. Cabeza de Vaca, S. Acebes, V. Guallar. J. Comput. Chem. 2016, DOI: 10.1002/jcc.24392 ; if you use FCD or GMH cite them too. Thank you!


[1]    I. Cabeza de Vaca, S. Acebes, V. Guallar, (2016) Ecoupling server: A tool to compute and analyze electronic couplings J. Comput. Chem.

[2]    A.AVoityuk, N. Rösch (2002) Fragment Charge Difference Method for Estimating Donor-Acceptor Electronic Coupling: Application to DNAπ-Stacks. J. Chem. Phys,117, 5607–5616

[3]     R.J.Cave, M.D.Newton (1996). Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements. Chemical physics letters, 249(1), 15-19