#1 Mon Dec 10, 2018 3:51 pm
Registered: Dec 2018
I am a newbie in QChem however with a large experience with other quantum chemical packages.
I would like to run a batch job composed of 3 runs:
1) SP energy for a neutral molecule
2) SP energy for the same molecule charged +1
3) SP energy for the same molecule charged -1
The structure of the input file is pretty clear but I would prefer to use orbitals from the first run (neutral molecule) as a start guess for second and third runs. How can I set it?
Thank you in advance!