论文部分内容阅读
Fractionally occupied 1dm analysis with constrained optimization algorithms
【机 构】
:
Department of Chemistry and Chemical Biology,McMaster University,Hamilton,L8S4M1,Canada
【出 处】
:
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
:
2015年期
其他文献
The 1,3∑-g,u manifolds of the H2 molecule are in an energy region delimited by the 2∑+u(2pσu) and the 2πu(2pπu)ionization thresholds of the H2+ion,an energ
会议
Theoretical study of the dehydration and deamination reactions of adducts of hydroxyl radical induce
会议
Delocalized interactions involving aromatic rings are central to many areas of modern chemistry.However,common topological approaches find it difficult to descr
会议
Jellium model is widely used in studies of alkali-metal clusters.In this model,the valence electrons of a cluster are delocalized in the cluster volume and fill
会议
会议
Low-Iying isomers of mercury sulfide(HgS)n(n = 1-16,20)clusters are located by unbiased global search method combining the genetic algorithm with density functi
会议
Interference and molecular transport-a dynamical view:time-dependent analysis of disubstituted benze
会议
A deep understanding of intermolecular interactions within an ab initio framework in various environments is vital for chemistry and life science etc.
会议
Quantum chemistry composite protocols are approximations to a target high-level procedure by a combination of computationally more efficient methods.
会议