From NWChem
Viewed 2653 times, With a total of 4 Posts
|
|
|
Gets Around
Threads 27
Posts 51
|
|
| 11:56:39 AM PST - Tue, Feb 21st 2012 |
|
Is there a way to perform IRC calculations for ground state, as well as for the TDDFT excited states?
thanks
Jonas
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Regular
Threads 4
Posts 181
|
|
| 11:27:30 AM PST - Wed, Feb 29th 2012 |
|
Hi Jonas, This cannot be done for TDDFT. For the ground state we have the saddle module.
Best,
-Niri
niri.govind@pnnl.gov
|
|
|
|
|
|
Clicked A Few Times
Threads 2
Posts 5
|
|
| 10:55:30 PM PDT - Thu, Apr 19th 2012 |
|
Quote:Niri Feb 29th 7:27 pmHi Jonas, This cannot be done for TDDFT. For the ground state we have the saddle module.
Best,
-Niri
niri.govind@pnnl.gov
I am also wondering about IRC calculations. What is the input for mapping the minimum energy path from the TS and towards reactant(s) and product(s)? Can this be done in NWChem?
Thank you.
Regards,
stigrs
|
|
|
-
Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Vet
Threads 4
Posts 597
|
|
| 10:42:30 AM PDT - Wed, Apr 25th 2012 |
|
We have an undocumented (being tested) IRC module where you can map out the points. An example is in QA/tests/mep-test .
Bert
Quote:Stigrs Apr 20th 6:55 amQuote:Niri Feb 29th 7:27 pmHi Jonas, This cannot be done for TDDFT. For the ground state we have the saddle module.
Best,
-Niri
niri.govind@pnnl.gov
I am also wondering about IRC calculations. What is the input for mapping the minimum energy path from the TS and towards reactant(s) and product(s)? Can this be done in NWChem?
Thank you.
Regards,
stigrs |
|
Edited On 4:01:41 PM PDT - Wed, Apr 25th 2012 by Bert
|
|
|
|
|
|
Gets Around
Threads 27
Posts 51
|
|
| 2:07:05 PM PDT - Thu, Oct 3rd 2013 |
|
| Dear all, does IRC/MEP functionality now work sicne I can;t find a description in the documentation
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
