From NWChem
Viewed 434 times, With a total of 6 Posts
|
|
|
Clicked A Few Times
Threads 5
Posts 16
|
|
| 3:32:27 PM PDT - Fri, Oct 7th 2011 |
|
Hi,
According to the manual, constrained DFT uses Lowdin populations by default (Mulliken not recommended). I would like to set up a calculation by taking converged MOs as a guess, then running CDFT with a cluster of atomic charges constrained to the value in the original calculation (just as a check, to ensure the same or similar wavefunction is produced). To do this, I guess I'd need the Lowdin charges for the original WF. Is there a database key/value pair that can be set to produce Lowdin population analysis, and if so what is it?
Thanks.
|
|
|
-
Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Regular
Threads 2
Posts 285
|
|
| 11:03:07 AM PDT - Mon, Oct 10th 2011 |
|
Chris,
How counter intuitive it may sound, but adding the keyword "mulliken" to the dft block should print out both the Mulliken and Lowdin charges.
Bert
Quote:Cchang Oct 7th 10:32 pmHi,
According to the manual, constrained DFT uses Lowdin populations by default (Mulliken not recommended). I would like to set up a calculation by taking converged MOs as a guess, then running CDFT with a cluster of atomic charges constrained to the value in the original calculation (just as a check, to ensure the same or similar wavefunction is produced). To do this, I guess I'd need the Lowdin charges for the original WF. Is there a database key/value pair that can be set to produce Lowdin population analysis, and if so what is it?
Thanks. |
|
|
|
|
|
Clicked A Few Times
Threads 5
Posts 16
|
|
|
|
|
|
|
Clicked A Few Times
Threads 5
Posts 16
|
|
| 1:59:20 PM PST - Fri, Dec 23rd 2011 |
|
Not seeing Lowdin charges
|
Bert,
I tried adding "mulliken" in both a separate properties section, and in the dft block as you suggested; however, I'm not seeing anything labeled as "Lowdin" or anything else that would suggest an alternative charge model. What should I be looking for? NWChem 6.0 on Hopper @ NERSC.
Thanks,
Chris
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 74
|
|
| 4:21:29 PM PST - Tue, Dec 27th 2011 |
|
Hi Chris,
Try the following:
dft
mulliken
...
end
task dft
this will print out Mulliken and Lowdin sections in the output. Let me know if it doesn't work.
Best,
-Niri
|
|
|
|
|
|
Clicked A Few Times
Threads 5
Posts 16
|
|
| 12:05:09 PM PST - Tue, Jan 3rd 2012 |
|
Hi Niri,
What keyword would be good to search on to find the Lowdin section? With the MO output, the log files are quite long.
|
|
|
|
|
|
Clicked A Few Times
Threads 5
Posts 16
|
|
| 9:55:02 AM PST - Wed, Jan 4th 2012 |
|
| Niri--Never mind, the analysis output contained the Lowdin data this time, and the log file was much shorter than it has been. Curious.
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
