A team from Jiuhua Laboratory in China has developed a novel "Electronic Structure-Infused Network (ESIN)" model that ...

The structural evolution of XLPE during the aging process markedly influences the excitation process and molecular orbitals of its molecules, facilitating the release of numerous photons, creating ...

In particular, the DNN-based Hohenberg-Kohn map serves as a physical, external potential constraint on ψ (i.e., the Kohn-Sham molecular orbitals) in learning the energy functional E = F[ψ] based on ...

Molecular Orbitals,Quantum Chemical,Ab Initio,Accuracy Loss,Accuracy Of Model,Accuracy Requirements,Angular Momentum,Arbitrary Precision,Atomic Orbitals,Atomic Units ...

If the machine has at least 32 GiB of RAM, you should have no problem executing the following lines: Number of active occupied molecular orbitals counting from the Fermi level down (e.g. HOMO, HOMO-1, ...