ELOTE now works with Open-Shell systems

Authors: Joaquín Barroso-Flores

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Published: Unknown date

Source: Crossref

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Abstract

<jats:p>I ran a TD-DFT calculation on a platinum complex, fed the log file to ELOTE, and got only half an answer. The molecular orbital composition table printed just fine, every orbital with its atomic percentages. But the excited-state analysis, the whole point of the exercise, came back empty.</jats:p>

Keywords

orbital tddft calculation platinum complex

ELOTE now works with Open-Shell systems

Abstract

Keywords

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