Can NWCHEM search MECP like GAMESS

From NWChem

Viewed 202 times, With a total of 2 Posts
Jump to: navigation, search

Forum Regular
Threads 58
Posts 279
Can NWCHEM search MECP, perhaps regardless of spin and space symmetry differences and perhaps through MCSCF or TDDFT, which is necessary for PESes, which is a feature in GAMESS?
I am now trying to use it for the transfer between two different spin states of a very simple, different ylide from the example provided in GAMESS source tests.
Edited On 7:03:10 AM PDT - Sat, Jul 6th 2019 by Xiongyan21

Forum Regular
Threads 58
Posts 279
It is amazing that I have got this of the phosphorus-containing compound using some kind of ECP with GAMESS 2018 R3 binary by ROHF mp2. I will try larger compounds of this kind perhaps with other relativistic means and other search methods.
Edited On 6:40:53 PM PDT - Mon, May 27th 2019 by Xiongyan21

Forum Regular
Threads 58
Posts 279
The process is a little like the search of a transition state.


Forum >> NWChem's corner >> Running NWChem



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