Computing total energy with -RESTART.wfn and no SCF iterations
nuri.a.... at gmail.com
Thu Feb 16 15:24:15 UTC 2017
Thanks for all the help!
Indeed the ADDED_MOS did the trick!
Just to add: the ADDED_MOS can be used for both addition or removing of
charge from the system!
To calculate with charge removed:
Generate the RESTART file with the neutral system, then in the calculation
of the system with charge removed but with the wavefunctions of the neutral
system include ADDED_MOS dC, where dC is the removed charge.
To calculate with charge added:
Generate the RESTART file with the neutral system including ADDED_MOS dC,
where dC is the charge you want to add in the next step, then in the
calculation of the system with charge added do not include the ADDED_MOS.
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