TDDFT QMD with initial coordinates and velocities from different software

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Forum Vet

6:50:44 PM PST - Wed, Feb 28th 2018
Add the direct keyword in the dft input section dft xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 cam 0.33 cam_alpha 0.19 cam_beta 0.46 direct end https://github.com/nwchemgit/nwchem/wiki/Density-Functional-Theory-for-Molecules#direct-se...