Has NWCHEM implemented analytical gradient in UHF TDDFT?

From NWChem

Viewed 112 times, With a total of 1 Posts
Jump to: navigation, search

Forum Regular
Threads 59
Posts 283
I know TDDFT in NWCHEM can include triplet states vertical excitation energies. But has it implemented analytical gradient in UHF TDDFT?
In GAMESS analytical gradient can be used it with UHF TDDFT, UHF and ROHF SF-TDDFT, which greatly facilitates the geometry search of triplet states, MECIs, important in photochemistry, etc. I have tried the UHF-TDDFT gradient of triplet oxygen(2019 R1 Patch1) and SF-TDDFT geometry search of the triplet state of a petscide molecule.
Edited On 4:46:28 AM PST - Fri, Nov 15th 2019 by Xiongyan21

Forum Regular
Threads 59
Posts 283
I just find QA test tddftgrad_phenoxy_radical is the calculation of TDDFT gradient with UHF.
I have put the log file repeated by myself on Github.
Edited On 4:56:10 PM PST - Thu, Nov 14th 2019 by Xiongyan21


Forum >> NWChem's corner >> General Topics



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