| 6:36:23 AM PST - Wed, Dec 19th 2018 |
|
Dear all
In the QA tests, qmd_tddft exhibts only final qmd results, but qmd_tddft_h2o_svr gives the result at
around every 0.24 femotoseconds elapsed. I wish to know whether it is the print level that causes
different outputs of qmd_tddft and qmd_tddft_h2o_svr in the QA test.
It seems that the TDDFT methods employed in NWCHEM can almost give identical results as
obtained by GAMESS using a same functional without TDA for my subject compound,
which is very amazing. The beginning several successive excited states chosen by me are
in good agreement with the published experimental and my GAMESS cr-eomccsd(t) values,
where eomccsd completely fails. I haven't tried TDA using NWCHEM for it, yet. According to my
previous calculations using GAMESS for it they could fail for some functionals if TDA was used.
Thanks a lot!
Very Best Regards!
|
|
|