24小时热门版块排行榜

返回列表

【奖励】本帖被评价23次，作者huangda增加金币 18 个

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

huangda

金虫 (著名写手)

应助: 78 (初中生)
贵宾: 0.123
金币: 1125.2
帖子: 1462
在线: 220.2小时
虫号: 207140

[资源] [综述]TD-DFT Benchmarks: A Review

外行贴一篇，不符合发帖要求的话，麻烦请版主删除

TD-DFT Benchmarks: A Review
Ade`le D. Laurent[a] and Denis Jacquemin*[a,b]
Time-Dependent Density Functional Theory (TD-DFT) has
become the most widely-used theoretical approach to
simulate  the  optical  properties  of  both  organic  and  inorganic
molecules.  In  this contribution,  we  review  TD-DFT  benchmarks
that  have  been  performed  during  the  last  decade.  The  aim  is
often  to  pinpoint  the  most  accurate  or  adequate  exchange-
correlation functional(s). We present both the different
strategies  used  to  assess  the  functionals  and  the  main  results
obtained  in  terms  of  accuracy.  In  particular,  we  discuss  both
vertical  and  adiabatic  benchmarks  and  comparisons  with  both
experimental and theoretical reference transition energies.
More specific benchmarks (oscillator strengths, excited-state
geometries, dipole moments, vibronic shapes, etc.) are
summarized as well. V C 2013 Wiley Periodicals, Inc.
DOI: 10.1002/qua.24438

回复此楼

» 本帖附件资源列表

欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com
附件 1 : 24438_fta.pdf

2013-05-17 13:20:38, 1.03 M

1楼 2013-05-17 13:20:51

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 huangda 的主题更新

返回列表

☆ 无星级 ★ 一星级 ★★★ 三星级 ★★★★★ 五星级

普通表情龙兔虎猫高级回复 (可上传附件)

24小时热门版块排行榜

huangda

[资源] [综述]TD-DFT Benchmarks: A Review

» 本帖附件资源列表

» 收录本帖的淘帖专辑推荐

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助: