[gmx-users] topology for excited electronic state

dgfd dgdfg roinato at mail.ru
Sun Feb 4 16:02:39 CET 2018


I found an answer for my old question in amber tools. As it is possible to input the electronic multiplicity in antechamber with "-m" option, the topology for excited electronic state can be produced in the case then the necessary state has different multiplicity than the ground one.


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