TDDFT output question

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Forum Regular

5:07:26 PM PST - Wed, Jan 4th 2012
Hi, It's not a silly question at all. Those are not 3 transitions from 215 but the dominant components of the transition vectors X and Y. Take a look at reviews by Casida on LR-TDDFT. Let me know if you need further clarification. Best regards, -Niri niri.govind@pnnl.gov