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标题: NBO轨道显示问题 [打印本页]

作者
Author: Xiumei_Zhong 时间: 2018-3-21 11:45
标题: NBO轨道显示问题
Input File如下：
%nprocshared=14
%mem=8GB
%oldchk=File_of1.chk
%chk=File_NBO.chk
#p b3lyp/def2tzvp empiricaldispersion=gd3 gfinput pop=(full,NBOread) scrf(smd,solvent=toluene,read)
#geom=check guess=read

Title Card Required

0 3

solventName=Trifluorotoluene
EpsInf=2.0
eps=9.2

$NBO BNDIDX PLOT FILE=File_NBO $END

体系大小如下：
1036 basis functions, 2074 primitive gaussians, 1111 cartesian basis functions
252 alpha electrons 250 beta electrons

NBO二级微扰能分析截图如下：

首尾两个关键的相互作用的对应轨道都显示***, 用Multiwfn画轨道的时候，无法对应具体轨道。
请问各位老师，这是因为轨道太多而导致的显示问题吗？请问有什么解决办法呢？
感谢各位

作者
Author: Xiumei_Zhong 时间: 2018-3-21 11:56
而且***所在位置显示的轨道编号与Multiwfn读.31然后.37文件的编号对不上~~~苦恼~~~

作者
Author: sobereva 时间: 2018-3-21 12:27
体系太大，导致序号位数较大的轨道的序号显示不出来。用较新的NBO应当没这个问题

作者
Author: Xiumei_Zhong 时间: 2018-3-21 15:19

sobereva 发表于 2018-3-21 12:27
体系太大，导致序号位数较大的轨道的序号显示不出来。用较新的NBO应当没这个问题

谢谢Sob老师
后来我用pop=nbo6read来进行nbo分析，G16下做的
结果出现
ALPHA DENSITY MATRIX             NI= 0 NR= 1 NTot= 4371 LenBuf= 4000 NRI=1 N=    -93    93
Store file  10528 Len= 4371.
ALPHA SCF DENSITY MATRIX          NI= 0 NR= 1 NTot= 4371 LenBuf= 4000 NRI=1 N=    -93    93
ALPHA FOCK MATRIX                NI= 0 NR= 1 NTot= 4371 LenBuf= 4000 NRI=1 N=    -93    93
Store file  10536 Len= 4371.
External program failed.
Error termination via Lnk1e in /share/apps/gauss/G16/AVX/g16/l612.exe at Wed Mar 21 15:12:35 2018.
Job cpu time:    0 days  0 hours  1 minutes  2.2 seconds.
Elapsed time:    0 days  0 hours  0 minutes  5.3 seconds.
File lengths (MBytes):  RWF=    10 Int=    0 D2E=    0 Chk=    67 Scr=    1

这样的错误。

作者
Author: Xiumei_Zhong 时间: 2018-3-21 16:52
本帖最后由 Xiumei_Zhong 于 2018-3-21 17:31 编辑

sobereva 发表于 2018-3-21 12:27
体系太大，导致序号位数较大的轨道的序号显示不出来。用较新的NBO应当没这个问题

感谢Sob老师，仿佛是G16与NBO6的兼容问题，导致无法使用NBO6.
Recent release of Gaussian 16 presents significantinterfacing issueswith current NBO 6.0. Due to changes in the G16 matrix elementfile and erroneous standard route for POP=NBO6Del options(only reparable in some future G16 revision)significant code-patches may be required to achieve evenpartial compatibility with G16, while also preservingfull interactive compatibility with G09 Revs. D, E. We intend to announce a new NBO 6.0 distribution in the near future that allows an interim level ofG16/NBO6 interfacing and includes possible work-aroundsfor some known incompatibilities. In the usual manner, current NBO 6.0 license holders may use their original download code to obtain the patched code from the NBO repository and explore the possibilitiesof interim G16/NBO6 interfacing for their applicationsof interest. Keep watching this space for an announcement of availability.

我还是用g09做好了。谢谢老师耐心解答

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