From NWChem
You are viewing a single post from the thread title above
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 153
|
|
| 3:49:53 PM PDT - Tue, Oct 29th 2013 |
|
Hi,
To do this supply the bq charges as follows in the input file
bq
load bqchargesfile
end
where bqchargesfile is a file in the run directory.
The format of the file is
bq x y z charge
...
Make sure you don't use symmetry and use the nocenter option for the geometry block.
This should allow you to calculate the electrostatic effects on a system due to a background field of charges.
Hope this helps.
Best,
-Niri
niri.govind@pnl.gov
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
