Computing total energy with -RESTART.wfn and no SCF iterations

Nuri Yazdani nuri.a.... at gmail.com
Thu Feb 16 15:24:15 UTC 2017


HI again,
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.

Cheers,
Nuri
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