报告题目：Recent progress on method to study the molecular excited state

报 告 人：索兵兵，西北大学现代物理研究所

报告时间：2015年12月14日（星期一）上午9：30

报告地点：金沙总站6165地址理科大楼四楼会议室（B406室）

报告摘要：The electron excited states of a molecule play an important role in many areas of chemical and physical processes such as the electron and energy transfers in the light harvesting systems, photo-chemistry reaction and absorption, emission spectra of molecules etc. For small molecular studies, the high-level multi-reference correlation theories such as MRCI and MRPT2 are regarded as most reliable methods and have be intensively used in such field. However, it is not easy to develop an efficient MRCI/MRPT2 program. This lecture will report our new progress on developing the internal contracted MRCI (icMRCI) based on graphical unitary group approach (GUGA). For medium or large molecules, TDDFT is already used as a workhorse because it is much computational efficient. However, UTDDFT from UKS reference state suffers from the spin-contaminated problem in studying the open-shell molecules due to the incomplete configuration space generated from single excitation. We have developed a spin-adapted TDDFT method to solve such problem. Here, several open shell transition metal compounds are calculated via SA-TDDFT and icMRCI that illustrates SA-TDDFT can give reliable result if some well-known limitations of TDDFT are avoided carefully.