[adf-list]从融合的磁带21计算属性的最佳方式

蒂姆威尔逊 迈尔默塞尔姆的Twilson..Mines.edu
Sun 1月24日03:44:06 CET 2016

The properties only job type doesn’t appear to work for all properties. Specifically, Bader analysis properties only jobs don’t appear to do anything. I’ve resorted to setting a very high SCF convergence and limiting the number of SCF cycles to 1, then re-running a single point with Bader properties selected with the converged tape21 as a restart file. Is this the current way to accomplish this?

Thanks, 
Tim

Tim Wilson
Colorado School of Mines — Applied Chemistry
Molecular Theory Group — Research Associate

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