Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for DHA/VHF Photochromism Using Diffusion Monte Carlo
We investigate the isomerization enthalpy of the dihydroazulene/vinylheptafulvene (DHA/VHF) molecular photoswitch system derivatives using electronic structure calculation methods including density functional theory (DFT), quantum Monte Carlo (QMC), and coupled cluster (CCSD(T)). Recent efforts have...
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society,
2021-01-30T00:14:34Z.
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| Subjects: | |
| Online Access: | Get fulltext |