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《第十三届全国量子化学会议报告集》2017年
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Advances in Electronic Structure Methods and Computation-driven Synthetic Chemistry

Shuhua Li  
【摘要】:In this talk, I will first report our recent advances in developing electronic structure methods for strongly correlated systems, large molecules and condensed phase systems. For strongly correlated systems, we have developed two new electronic structure methods: block-correlated second-order perturbation theory with the generalized valence bond(GVB) reference(GVB-BCPT2) and a hybrid approach by combining GVB-BCPT2 with a variational method such as CASCI or DMRG.1,2 The first approach can provide reasonably accurate descriptions for simultaneous dissociations of many single bonds in some systems. The second hybrid method can provide satisfactory results for strongly correlated systems with large active spaces, which are beyond the capability of CASPT2. For large molecules, we have further improved generalized energy-based fragmentation(GEBF) approach.3 The GEBF approach has been employed to obtain accurate relative energies of different conformers, optimized structures, vibrational spectra, and NMR properties for many complex systems of chemical interest.4,5 We have also extended the GEBF approach to molecular crystals with periodic boundary conditions.6 The energy derivatives of the PBC-GEBF approach for geometry optimizations6 and vibrational frequencies of molecular crystals7 have been implemented. Illustrative applications demonstrate that the PBC-GEBF method with advanced molecular quantum chemistry methods is capable of providing accurate descriptions on the lattice energies, structures, and vibrational spectra for various types of molecular crystals.8 In addition, we have explored the possibility of computational-driven organic synthesis, a new area for combining theoretical chemistry and experimental chemistry. We will report the computational design of an unprecedented diborane B-B bond activation mode and its synthetic utilities.9,10 This new B-B activation mode offers a new direction for diborane involved transformations.

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