Computing total energy with -RESTART.wfn and no SCF iterations
Nuri Yazdani
nuri.a.... at gmail.com
Tue Feb 7 10:47:24 UTC 2017
Thanks for the feedback Martin and Matthias!
Your trick worked Martin, I set the alpha to 0 and then checked the
energies and wavefunctions output form the calculation and they were
identical to those in the restart file.
However, you were right Matthias, I was not able to use a restart file for
a calculation with a different charge, as the number of MOs did not match
up. I will have to think of another way to calculate this....
Anyways, just wanted to close the thread in case someone else may find it
helpful in the future.
Cheers,
Nuri
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