| 10:29:58 PM PST - Sat, Feb 11th 2017 |
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Dear Dr. Niri,
Thank you very much for your kind reply. I tried two kinds of tests. If you have any comment. Please teach me.
Best regards,
Toshiharu Higuchi
Yokohama, Japan
[1] Regarding the “Just specify the coordinates within the geometry block”, I deleted the NWPW block in the input above: H-GRH_SrcCode_170121A.nw. Then I tried the repeat tests under no make, no make link, and no change the above input file. However I got unreasonable results. Results are as follows.
Calculation results of Peak Field (V/cm)
(1) original =+7.48E7 (V/cm)
(2) 1st repetition= +1.61E7 / -7.25E7 (V/cm)
(3) 2nd repetition= +1.61E7 / -7.25E7 (V/cm)
(4) 3nd repetition= +6.05E7 / -3.26E7 (V/cm)
[2]Repeat test using NWChem text files under no make, no make link, and no change the input file.
[2-1] rt_tddft_dimer_charge in $NWCHEM_TOP/QA/tests.
I tried the four times repeat tests. As a result, I obtained the same value of dipole moment. It is a good result.
[2-2] Water TD-PBE0 resonant excitation: NWChem Documentation Release66, page 171
E-Field of 1st,2nd,and 3rd repetition have same value and these values correspond with the values of manual. However E-Field of original and 4th repetition did not correspond with the values of manual.
(1) Original = -3E-5 (a.u.)
(2) 1st repetition= +1E4 / -1E4 (a.u.)
(3) 2nd repetition= +1E4 / -1E4 (a.u.)
(4) 3rd repetition= +1E4 / -1E4 (a.u.)
(5) 4th repetition= +9.5E-5 (a.u.)
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