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标题: 用M06加D3算溶剂下的单点出错 [打印本页]
作者Author: younggood 时间: 2019-3-6 12:44
标题: 用M06加D3算溶剂下的单点出错
各位大神，麻烦懂的人帮帮我，文章回来消息了， 审稿人是这么说的：Optimizations have been performed at the B3LYP/BS1 level in acetonitrile(SMD). The Gibbs energies arise from M06 single-point calculation with a largerbasis set. The authors should check if optimizations including dispersioneffects are able to decrease these too large barriers.
所以我重新考虑色散效应优化了结构，这是优化的输入文件：
# opt freq b3lyp/6-31g(d,p) Temperature=353.15 scrf(smd,solvent=Acetonitrile) EmpiricalDispersion=GD3BJ
-1 1
C 6.24185600 -0.18022300 0.03608500
C 5.22330000 0.75331400 0.73783600
C 4.14929300 0.32900100 -0.30781100
C 5.04270400 -0.91048300 -0.61955800
H 6.84195700 0.35861000 -0.70487400
H 6.91540500 -0.76910800 0.66758300
H 5.46501200 1.81841300 0.81441800
H 4.94265200 0.37342200 1.72503000
H 4.12298400 1.02066100 -1.15461700
H 5.13410300 -1.22076700 -1.66550400
H 4.71504700 -1.76335900 -0.01740600
C 2.73758000 0.05403500 0.20138900
O 2.59078200 -0.68817400 1.19467800
N 1.77073200 0.71912700 -0.47447300
C 0.46173100 0.40939200 -0.26453200
C -0.09293200 -0.89513400 -0.22509200
C -0.50681200 1.44328600 -0.19490900
C -1.45171000 -1.13892500 -0.09794900
C -1.85914700 1.20018700 -0.07205300
C -2.38475500 -0.09831400 -0.00971400
F 0.71150900 -1.96898600 -0.37985100
F -1.84827100 -2.42782100 -0.08205100
F -0.09231400 2.73027300 -0.22970400
F -2.70072900 2.25417600 0.00649300
C -3.86226200 -0.27941200 0.12021700
F -4.23434900 -1.57036100 0.21650600
F -4.35362300 0.35338700 1.21733300
F -4.53240300 0.24414100 -0.94030200
优化完后，在算这个结构的单点时，老是出错，这是对这个优化结构的溶剂化单点的输入文件：
# M06/6-311++g(2d,2p) Temperature=353.15 scrf(smd,solvent=Acetonitrile) EmpiricalDispersion=GD3BJ
-1 1
C 6.20595000 -0.25226600 0.02539300
C 5.22878400 0.69825600 0.76022700
C 4.13786300 0.35422700 -0.29304800
C 4.97688500 -0.91042800 -0.64848100
H 6.82446100 0.28551100 -0.70056000
H 6.85592600 -0.88839600 0.63476200
H 5.51416100 1.74884000 0.87241200
H 4.93023900 0.29547400 1.73244700
H 4.13207300 1.07114600 -1.11833700
H 5.05135500 -1.19003800 -1.70381000
H 4.61491200 -1.76631600 -0.07134200
C 2.72474900 0.10678500 0.21422900
O 2.56459600 -0.61898300 1.21750800
N 1.76693800 0.76330200 -0.48031700
C 0.46101900 0.44167400 -0.27262500
C -0.07116200 -0.87092200 -0.23180700
C -0.51918800 1.46199400 -0.20045400
C -1.42483600 -1.13511900 -0.10151000
C -1.86696700 1.19860200 -0.07480800
C -2.37088900 -0.10746700 -0.01167800
F 0.75122900 -1.93008200 -0.38858400
F -1.80390500 -2.42880800 -0.08354800
F -0.12143000 2.75384000 -0.23418100
F -2.72558800 2.23791700 0.00703700
C -3.84356000 -0.30829400 0.12246100
F -4.19946200 -1.60439400 0.20699800
F -4.33759100 0.30769100 1.22786000
F -4.52329100 0.21831000 -0.93011700
出错信息附上：
Rotational constants (GHZ): 0.7337766 0.1465309 0.1284556
Standard basis: 6-311++G(2d,2p) (5D, 7F)
There are 679 symmetry adapted cartesian basis functions of A symmetry.
There are 637 symmetry adapted basis functions of A symmetry.
637 basis functions, 966 primitive gaussians, 679 cartesian basis functions
79 alpha electrons 79 beta electrons
nuclear repulsion energy 1766.2813070312 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6DS8: Unable to choose the S8 parameter, IExCor= 4235 IXCFnc= 54 ScaHFX= 0.270000 IDFTD=4
Error termination via Lnk1e in /opt//g09/l301.exe at Tue Mar 5 21:22:11 2019.
Job cpu time: 0 days 0 hours 0 minutes 4.2 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
请问这是什么原因呢，不胜感激！
作者Author: ShuangfeiZhu 时间: 2019-3-6 13:41
本帖最后由 ShuangfeiZhu 于 2019-3-6 13:46 编辑
改成 EmpiricalDispersion=GD3 见 DFT-D色散校正的使用 http://sobereva.com/210
作者Author: liyuanhe211 时间: 2019-3-6 14:23
http://bbs.keinsci.com/thread-4829-1-1.html
作者Author: younggood 时间: 2019-3-6 15:02
你好，请问我的优化和单点的输入文件都改成EmpiricalDispersion=GD3吗
作者Author: 幻七熏 时间: 2019-3-6 15:19
审稿人的意思应该是使用B3LYP优化的时候加上色散校正，单点计算的时候就不需要啦，检查一下色散对能垒的影响
作者Author: younggood 时间: 2019-3-6 16:04
你好，请问不是应该统一吗。优化加色散的话，单点也是要加的？
作者Author: sobereva 时间: 2019-3-7 03:09
这种纯有机体系用M06是很不理想的选择，要用用M06-2X，仔细看
简谈量子化学计算中DFT泛函的选择
http://sobereva.com/272（http://bbs.keinsci.com/thread-536-1-1.html）
加不加D3是否需要统一是对于同种泛函而言的，泛函都不同没有可比性
相关讨论看
量子化学研究中切换泛函应当注意的问题
http://sobereva.com/415（http://bbs.keinsci.com/thread-9878-1-1.html）
对于回复当前问题，优化加了D3就完了，之后的计算原先怎么算的还怎么算，不要做任何改变（原先没加D3也不加），省得因为同时变化了多个因素导致结果没法用来回复审稿人的考虑
你当前的帖子标题并没有很充分体现当前帖子问题的具体内容，给你改了。
作者Author: younggood 时间: 2019-3-8 10:30
谢谢sob老师
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