QMD to simulate time-resolved IR
Forum Vet
10:52:55 AM PST - Mon, Jan 7th 2019
NWCHEM can use QMD to simulate time-resolved IR spectrum and the element-wise breakdown of the vibrational DOS at DFT level. Does just the exportation of qmd_tools in contrib or additional path settings during the compilation make live plots through Fourier transforms and autocorrelation functions?

Forum Vet
7:54:28 PM PST - Sun, Jan 6th 2019
I will repeat that of SiCl4 in NWCHEM documentation.

Forum Vet
10:20:43 PM PDT - Sat, Apr 13th 2019
On Ubuntu18.04, the original step_nucl 20000 could be recognized, although I cut off the calculation after 110.059237 femtoseconds elapsed.
I will try it further.

Forum Vet
7:17:58 PM PDT - Sun, Apr 14th 2019
On MAC, the original step_nucl 20000 could be recognized.
I will try it further.

Forum Vet
9:41:14 PM PDT - Mon, Apr 15th 2019
This work can be successfully finished on Ubuntu 18.04 using NWCHEM6.8 with four threads
QMD Run Information

           -------------------

 Time elapsed (fs) :  ...

...

 Dipole (a.u.)     :   20000 ...
and on macOS Mojave it also can finish smoothly using three cores, although slower, perhaps with the identical results because I have only checked the last several steps of the very large number of the data produced
QMD Run Information
           -------------------

 Time elapsed (fs) : ...

 ...

 Dipole (a.u.)     :    20000  ...

Forum Vet
9:38:23 PM PST - Thu, Jan 2nd 2020
I just repeated the example in the NWCHEM documentation, and am not interested in any other calculation using this.

Very Best Regards!


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