请选择 进入手机版 | 继续访问电脑版

计算化学公社

 找回密码
 现在注册!
123
返回列表 发新帖
楼主: sobereva

[NBO相关] NBO分析资料汇总

  [复制链接]

25

帖子

0

威望

670

eV
积分
695

Level 4 (黑子)

发表于 2016-3-19 10:36:45 | 显示全部楼层
谢谢sob老师

1

帖子

0

威望

17

eV
积分
18

Level 1 能力者

发表于 2016-5-21 14:30:08 | 显示全部楼层
,Thank you

15

帖子

0

威望

40

eV
积分
55

Level 2 能力者

发表于 2016-10-21 09:45:12 | 显示全部楼层
能请教一下,LUMO 和 LUNO 的区别吗?以及再用BSDFT时,LUMO为什么不等于零?谢谢。

8845

帖子

16

威望

1万

eV
积分
20264

管理员

公社社长

 楼主| 发表于 2016-10-22 02:40:25 | 显示全部楼层
423444 发表于 2016-10-21 09:45
能请教一下,LUMO 和 LUNO 的区别吗?以及再用BSDFT时,LUMO为什么不等于零?谢谢。

LUMO是对于闭壳层单行列式方法而言的,诸如RKS、RHF
LUNO的NO是自然轨道,这是对于多行列式方法,或者UKS、UHF产生无自旋的自然轨道的情况而言的
不知道你说的LUMO不等于零指什么。什么不等于0。
思想家公社的门口Blog:http://sobereva.com
北京科音自然科学研究中心:http://www.keinsci.com
Multiwfn主页:http://sobereva.com/multiwfn
计算化学公社:http://bbs.keinsci.com
思想家公社QQ群1号:18616395(2000人已满),思想家公社QQ群2号:466017436(讨论计算化学为主,加入时必须注明研究方向)

Money and papers are rubbish, get a real life!

15

帖子

0

威望

40

eV
积分
55

Level 2 能力者

发表于 2016-10-22 11:03:04 | 显示全部楼层
非常感谢,那用pop=no 输出的自然轨道是不是就是LUNO ?LUNO 可以不为零,而LUMO就是针对闭壳层的,就一定等于零是吗?The singlet biradical index y was determined on the basis of the LUMO occupation number. A perfect biradical is characterized by occupation numbers of 1.0 in HOMO and LUMO (i.e. y = 100%), whereas a perfect closed-shell molecule possesses occupation numbers of 2.0 and 0.0 in HOMO and LUMO (i.e. y = 0%), respectively. 这是文献的原话,您看是不是错了?

8845

帖子

16

威望

1万

eV
积分
20264

管理员

公社社长

 楼主| 发表于 2016-10-22 13:24:12 | 显示全部楼层
423444 发表于 2016-10-22 11:03
非常感谢,那用pop=no 输出的自然轨道是不是就是LUNO ?LUNO 可以不为零,而LUMO就是针对闭壳层的,就一定 ...


pop=NO输出的是NO,其中占据数很低的那一大批抽象地算unoccupied,其中占据数最大的就是LUNO。
MO的占据数只能是整数,LUMO占据数必为0。

他那个说法表面上看是很别扭的,但如果有具体语境倒也可能能接受。
思想家公社的门口Blog:http://sobereva.com
北京科音自然科学研究中心:http://www.keinsci.com
Multiwfn主页:http://sobereva.com/multiwfn
计算化学公社:http://bbs.keinsci.com
思想家公社QQ群1号:18616395(2000人已满),思想家公社QQ群2号:466017436(讨论计算化学为主,加入时必须注明研究方向)

Money and papers are rubbish, get a real life!

15

帖子

0

威望

40

eV
积分
55

Level 2 能力者

发表于 2016-10-22 14:49:32 | 显示全部楼层
嗯嗯,明白了,谢谢,那什么情况下可以接受呢?整段话如下:Theoretical calculations were performed with the Gaussian09 program suite using a supercomputer (KISTI, IBM).1 All calculations were carried out using the density functional theory (DFT) method with Becke’s three-parameter hybrid exchange functionals and the Lee-Yang-Parr correlation functional (B3LYP) employing the 6-31G(d,p) basis set for all atoms.2 To reduce the computation cost, the N-alkyl chains of the models of nPer-CN are replaced by methyl groups. Singlet biradical character was estimated using a CASSCF(2,2) method in the RB3LYP optimized geometry, and using a symmetry-broken UB3LYP/6-31G** method along with geometry optimization. To compare the closed-shell (CS), singlet biradical (SB), and triplet biradical (TB) energies, the each geometry was optimized by using restricted, broken symmetry, and unrestricted triplet formalisms (B3LYP/6-31G(d,p)), respectively. Frequency analysis verified that all geometries of nPer-CN obtained in these optimizations do not contain any negative frequencies. The intramolecular exchange interaction (JkB-1) was calculated according to the following equation; JkB –1 = (ESB – ETB)/(<S2>TB – <S2>SB), where EX and <S2> X denote the total energy and total spin angular momentum of the spin state X, respectively.3
The singlet biradical index y was determined on the basis of the LUMO occupation number. A perfect biradical is characterized by occupation numbers of 1.0 in HOMO and LUMO (i.e. y = 100%), whereas a perfect closed-shell molecule possesses occupation numbers of 2.0 and 0.0 in HOMO and LUMO (i.e. y = 0%), respectively.4 The global ring centers for the NICS(1) values were designated at the non-weighted mean centers of the rings. The NICS(1)zz means total MO contribution to the zz component of the NICS tensor.5 The NICS value was obtained with gauge independent atomic orbital (GIAO) method based on the optimized geometries. To simulate the ground-state absorption spectra, the time-dependent (TD) DFT calculation was employed with UB3LYP/6-31G(d,p) level. 这个问什么是可以的呢?

10

帖子

0

威望

56

eV
积分
66

Level 2 能力者

发表于 2016-11-7 16:18:02 | 显示全部楼层
谢谢sob

10

帖子

0

威望

56

eV
积分
66

Level 2 能力者

发表于 2016-11-7 17:04:30 | 显示全部楼层
真全,得用心读,谢谢sob

2

帖子

0

威望

19

eV
积分
21

Level 1 能力者

发表于 2017-2-23 10:06:08 | 显示全部楼层
感谢老师分享
您需要登录后才可以回帖 登录 | 现在注册!

本版积分规则

Archiver|手机版|小黑屋|计算化学公社 — 北京科音旗下高水平计算化学交流论坛 ( 京ICP备14038949-1号 )

GMT+8, 2017-4-30 13:01 , Processed in 0.101086 second(s), 20 queries .

Powered by Discuz! X3.2

© 2001-2013 Comsenz Inc.

快速回复 返回顶部 返回列表