Hi.
I was recently trying to find out how Nwchem code treats these two distinct commands:
1. dft energy
2. dft optimize.
Say, if I pass a command with dft energy then does this code performs optimization first and then calculates energy or simply calculates energy based on the given coordinates ?
A little insight on the calculative approach of Nwchem on this concerned matter would be highly appreciated.
Thank you.