From NWChem
You are viewing a single post from the thread title above
|
|
|
Forum Regular
Threads 54
Posts 246
|
|
| 7:42:34 PM PDT - Sat, Sep 1st 2018 |
|
If NWCHEM has not implemented this function, GAMESS has a high-quality method in this area, i.e., employing MCSCF to search a conical intersection point, while simultaneously incorporating the nonadiabatic coupling between two, perhaps more, electronic states; thus, based on it some new or historically well-informed phenomena, e.g., for its zwitterionic singlet excited states, why a twisted olefin holding two different biradical centers can exhibit "sudden polarization effect" might be understood.
I wish you give us a physical example for this.
|
|
Edited On 8:23:04 PM PDT - Tue, Oct 9th 2018 by Xiongyan21
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
