Linear scaring explicitly correlated CCSD(T)-F12 method and assessment of density functions for accu

来源 :第十七届全国原子与分子物理学术会议 | 被引量 : 0次 | 上传用户:wangeryan8
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
One of the difficulties to understand the properties of bulk water is exploring the structure and energy of water clusters.High-level ab initio calculations, such as MP2 and CCSD methods,can predict the accurate energy of water clusters but are difficult to be applied for the large molecules since it requires much CPU source and hard disks.It is more difficult to obtain the basis set limit of the conventional MP2 and CCSD correlation energies due to the inaccurate description of short-range correlation in wave function [1].
其他文献
A series of new D-A-π-A organic dyes (BT-Ⅰ~Ⅵ) incorporating electronwithdrawing bithiazole were synthesized and used for dye-sensitized solar cells (DSSCs).
会议
In this presentation,we will describe the limit of the open-circuit voltage (Voc) in polymer bulk heterojunction (BHJ) solar cells using a double-junction model
会议
The geometry, stability, electronic and magnetic properties of small Pd clusters Pdn (n=1-5)adsorbed on the NiAl(110) alloy surface were systematically investig
会议
Polymer based organic photovoltaics is a field that has attracted a lot of attention in the last decades.Low cost and fast roll-to-roll production in combinatio
会议
A new global potential energy surface (PES) for the ground electronic state (12A) of the Ar+H2+→ArH++H reaction has been constructed by multi-reference configu
会议
We demonstrate an excellent electrophosphorescent organic light-emitting diodes (PHOLEDs) with double-emitting layers (D-EML) and LiF-doped TPBi as electron tra
会议
Orthovanadates AVO4 (A is a trivalent rare earth element) have recently emerged as promising optical materials for birefringent solid-state laser applications,
会议
Compounds with extended π-electron systems have received particular attention due to their diverse potential applications as advanced electronic and photonic m
会议
We report a new family of M12N12 (M =Al and Ga) cluster-assembled low-density materials with distinguished structures and properties based on state-of-the-art f
会议
Recent advances in ultrashort laser technology have made it practical to investigate chemical reactions on the time scale of chemistry itself.For the detailed s
会议