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 189
Yes, the patch is new, created this morning in response to your post.

The listed solvation energy is simply the difference in energy between the gas phase result and the solution phase result and not the solute-solvent interaction energy to which I was referring.

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