24小时热门版块排行榜

返回列表

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

superfan

至尊木虫 (著名写手)

耕耘者

应助: 3 (幼儿园)
金币: 12231.2
红花: 7
帖子: 1816
在线: 699.4小时
虫号: 17588
注册: 2003-06-28
性别: GG
专业: 理论和计算化学

[交流] 【讨论】大家见过这样的吸收跃迁么？已有11人参与

gaussian09 A02
#p td=(nstates=10) b3lyp/6-31g(d) gfinput iop(6/7=3)
结果输出
Excited State 1:    Singlet-A    1.7298 eV  716.74 nm  f=0.1874  =0.000
   173 ->174       0.71169
   173 <-174       -0.11131
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -2320.21574234
Copying the excited state density for this state as the 1-particle RhoCI density.

[ Last edited by superfan on 2010-11-5 at 15:02 ]

回复此楼

» 猜你喜欢

香港理工大学计算材料与物理课题组招聘博后已经有15人回复
西班牙Institut Català de Nanociència i Nanotecnologia, CSIC-BIST招收公派博士生已经有0人回复
物理化学论文润色/翻译怎么收费? 已经有264人回复
英国利物浦大学屠昕和雍雪课题组招收CSC博士生已经有27人回复
北京交通大学王熙教授团队招收2026年入学催化方向博士研究生（还有1个名额）已经有0人回复
华北电力大学（北京）（第一性原理计算）博士招生——学博，专博各1人已经有45人回复
英国贝尔法斯特女王大学招收 2026 年 CSC/BBSRC phd 机器学习催化剂设计方向已经有0人回复
法国里昂大学招生CSC 资助博士生已经有0人回复
法国里昂大学接收CSC 资助访问学者已经有0人回复
北京工业大学材料科学与工程学院《院士团队》招收工程专业博士研究生（计算优先）已经有1人回复

1楼 2010-11-03 21:12:14

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

mchen10

金虫 (正式写手)

应助: 13 (小学生)
金币: 1508.2
散金: 41
红花: 6
帖子: 425
在线: 159.5小时
虫号: 695973
注册: 2009-02-04
性别: GG
专业: 理论和计算化学

★
小木虫(金币+0.5):给个红包，谢谢回帖交流

引用回帖:

Originally posted by ykwang at 2010-12-09 09:09:07:

OK, I had thought that you may understand Chinese though you may not speak it. Concerning the rules about how to correctly assign the Cartesian coordinate axes to the symmetry ones of a molecul ...

Sorry for the inconvenience, it's just I cannot type Chinese in my office.

The problem here is: what on earth is the rule for choosing the plane? Is it simple enough that can be commonly accepted? Why popular programs don't always follow the rule even though they are commonly acknowledged? How about more complicated system with C2v symmetry?

Maybe you are right. But I am only be convinced with more proof and details. It is not possible that everyone will buy such book and read it.

[ Last edited by mchen10 on 2010-12-9 at 10:51 ]