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JCP24-AR-01122.R1_SupplementaryMaterial.pdf (1.66 MB)

Supplementary Tables S1-S13 ad Figs. S1-S6

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posted on 2024-06-24, 04:05 authored by Ryusei Nishimura, Takeshi Yoshikawa, Ken Sakata, Hiromi Nakai
SA. Excited states (S1-S5) of ethylene, hydrogen molecule, ammonia, and pyridazine calculated by the TDHF and TDCPHF methods SB. λ-dependency of the amplitudes SC. Buffer-size dependency of DC-TDCPHF/DFT calculations SD. DC-TDCPHF result of the push-pull polyene SE. Structure of the phenol-water system SF. Complete molecular orbitals of the phenol-water system

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