From NWChem
Viewed 115 times, With a total of 1 Posts
|
|
|
Just Got Here
Threads 1
Posts 1
|
|
| 8:28:27 PM PDT - Thu, Apr 12th 2012 |
|
Hi there:
I am new to NWChem and I would like to run some calculations for open shell systems. How can I set the multiplicity options in the input file for this sort of calculations?
Here is a sample of my input file for a closed shell system.
==============================
start
memory 700 MB noverify
echo
geometry units angstrom noautosym
He 0.0 0.0 0.0
end
basis "ao basis" spherical
* library cc-pvdz
end
dft
xc b3lyp
grid fine
odft
convergence energy 1d-6
iterations 150
end
set dft:frac t
set dft:nfrac 1
set dft:fnumall 1.000
set dft:nfracb 1
set dft:fnumallb 1.000
set dft:rpa t
task dft
======================
your prompt help would be greatly appreciated.
Thanks!
|
|
|
|
|
|
Clicked A Few Times
Threads 6
Posts 37
|
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
