state-specific multi-reference perturbation theories with relaxed coefficients molecular applications具体由各州完成的多参数摄动理论与松弛系数分子应用程序.pdfVIP

下载本文档

2
0
约8.23万字
约 22页
2017-09-12 发布于上海
举报
版权申诉

state-specific multi-reference perturbation theories with relaxed coefficients molecular applications具体由各州完成的多参数摄动理论与松弛系数分子应用程序.pdf

1、有哪些信誉好的足球投注网站（book118）网站文档一经付费（服务费），不意味着购买了该文档的版权，仅供个人/单位学习、研究之用，不得用于商业用途，未经授权，严禁复制、发行、汇编、翻译或者网络传播等，侵权必究。。
2、本站所有内容均由合作方或网友上传，本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺！文档内容仅供研究参考，付费前请自行鉴别。如您付费，意味着您自己接受本站规则且自行承担风险，本站不退款、不进行额外附加服务；查看《如何避免下载的几个坑》。如果您已付费下载过本站文档，您可以点击这里二次下载。
3、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等，请点击“版权申诉”（推荐），也可以打举报电话：400-050-0827(电话支持时间：9:00-18:30)。
4、该文档为VIP文档，如果想要下载，成为VIP会员后，下载免费。
5、成为VIP后，下载本文档将扣除1次下载权益。下载后，不支持退款、换文档。如有疑问请联系我们。
6、成为VIP后，您将拥有八大权益，权益包括：VIP文档下载权益、阅读免打扰、文档格式转换、高级专利检索、专属身份标志、高级客服、多端互通、版权登记。
7、VIP文档为合作方或网友上传，每下载1次，网站将根据用户上传文档的质量评分、类型等，对文档贡献者给予高额补贴、流量扶持。如果你也想贡献VIP文档。上传文档

state-specific multi-reference perturbation theories with relaxed coefficients molecular applications具体由各州完成的多参数摄动理论与松弛系数分子应用程序

Int. J. Mol. Sci. 2002, 3, 733-754 International Journal of Molecular Sciences ISSN 1422-0067 /ijms/ State-speciﬁc Multi-reference Perturbation Theories with Relaxed Coeﬃcients: Molecular Applications1 Pradipta Ghosh, Sudip Chattopadhyay, Debasis Jana and Debashis Mukherjee†∗ Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta 700 032, INDIA. †Also at Jawaharlal Nehru Centre for Advanced Scientiﬁc Research, Bangalore 560 064, INDIA. ∗Author for correspondence. E-mail: pcdm@mahendra.iacs.res.in Received: 19 December 2001 / Accepted: 22 March 2002 / Published: 30 June 2002 Abstract: We present in this paper two new versions of Rayleigh-Schr¨odinger (RS) and the Brillouin-Wigner (BW) state-speciﬁc multi-reference perturbative theories (SS- MRPT) which stem from our state-speciﬁc multi-reference coupled-cluster formalism (SS-MRCC), developed with a complete active space (CAS). They are manifestly size- extensive and are designed to avoid intruders. The combining coeﬃcients cµ for the model functions φµ are completely relaxed and are obtained by diagonalizing an eﬀec- tive operator in the model space, one root of which is the target eigenvalue of interest. By invoking suitable partitioning of the hamiltonian, very convenient perturbative ver- sions of the formalism in both the RS and the BW forms are developed for the second order energy. The unperturbed hamiltonians for these theories can be chosen to be of both Mφller-Plesset