Effects of polarization function on the spin contamination and distribution in β'-me4p[pd(Dmit)2]2
The effects of polarization function on the spin contamination and distribution in β'-Me4P[Pd(dmit)2]2 were studied using the DFT cluster method. Two basis sets, SV and SVP were considered in the calculations, where B3LYP functional was employed in the doublet state of the one-fragment and dime...
| Published in: | Materials Science Forum |
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| Main Author: | |
| Format: | Conference paper |
| Language: | English |
| Published: |
Trans Tech Publications Ltd
2019
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071920550&doi=10.4028%2fwww.scientific.net%2fMSF.966.494&partnerID=40&md5=3d23916f6a374973666541219f8879de |