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physics.chem-ph2024
Accelerating Fock build via hybrid analytical-numerical integration
Yong Zhang, Rongding Lei, Bingbing Suo +1
A very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those porti…
physics.chem-ph2024
Theoretical study on the core-excited states of the allyl using CVS-icMRCISD method
Qi Song, Junfeng Wu, Wenli Zou +2
The allyl radical (C3H5) is a well-characterized hydrocarbon radical, renowned for its pivotal role as an intermediate species in high-energy environments. Its core excited states…