total dft energy differs from partial energies

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Forum Regular
Threads 1
Posts 188
The confusion is due to the solute-solvent interaction energy not being written explicitly in the output, i.e. the total energy is correct, you are just missing an energy component in the output.

The patch is available at

Who's here now Members 0 Guests 0 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC