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<litfsi.inp><litfsi.out>
Dear Abdullah Bin Faheem,semi-empirical electronic structure methods only helps youduring the built-up of the operator, the corresponding eigen-value problem still needs to be solved. Since your systemconsists of 34540 independent orbital functions this isinherently a computationally huge undertaking …Cheers,Thomas
Am 13.08.2020 um 15:44 schrieb Abdullah Bin Faheem <abdullahb...@gmail.com>:
Greetings everyone,I intend to run semi-empirical MD using PM6 (LiTFSI in DME: 1000 molecules) where the initial structure was obtained using classical MD. However, it takes a lot of time.Could there be something wrong with the input file I am using? I have attached the input file and output file.Any advice would be a big help.Thank you for your timeBest regards,Abdullah Bin Faheem--
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