ESP fit and bq charges

From NWChem

Viewed 1501 times, With a total of 1 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 1
Dear all,
does the use of bq charges influence the electrostatic grid which is used for the calculation of ESP charges? Or is the grid generated using only the charge density of the QM-region?
Thanks in advance,
Kind regards,
Pascal Friederich

Clicked A Few Times
Threads 15
Posts 31
How to do transition state calculations using nwchem
I wonder whether there is any means nwchem used to do transitionstate calculations.


Forum >> NWChem's corner >> General Topics

Who's here now Members 0 Guests 1 Bots/Crawler 0

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