Is it the print level that causes different outputs of qmd tddft and qmd tddft h2o svr

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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!
Edited On 11:10:49 PM PST - Thu, Dec 20th 2018 by Xiongyan21

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Isn't it delightful to know that a consortium of computational chemists, computer scientists and applied mathematicians from six US DOE's national laboratories now are working on and will continue to devote to the development of exascale-enabled applications of NWCHEM to enhance its scalability, performance, extensibility and portability, so that problems which cannot be treated by current molecular simulation packages and existing computer systems will be accounted for such as those that gurantee U.S. energy security and cut down the global warming from US?
GAMESS is also being and will be kept on being added Chemistry & Materials Exascale Computing power, e.g., the integration of quantum Monte Carlo into the present miscellaneous combinations of quantum chemical methods and worthy of endorsement fragmentation methodologies supassing the petascale, up to 260,000cores, from Prof. Gordon's Group and Ames Laboratory.
Ms. Prof. Windus at both Ames Laboratory and Iowa State University was invited to speak at SC17 in the end of 2017: Taking the Nanoscale to the Exascale. For “leadership in the development of advanced high-performance computing algorithms, and for development of a broad understanding of the chemistry of heavy elements”, she was named to the 2017 class of association fellows by ASSS.
Edited On 4:51:22 AM PST - Mon, Jan 7th 2019 by Xiongyan21

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Please excuse me for the careless reading of the outputs. Indeed they all print results at 0.24 fs although different.
Thanks a lot for noting this by Dr. Safischer in Github.


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