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wtscrystal

银虫 (小有名气)

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专业: 无机合成和制备化学

[交流] 【讨论】ADF NBO有这么慢吗？已有3人参与

我自己编译了一个NBO standalone: gennbo.exe, 放到：/opt/adf200901/bin下
然后测试：
/opt/adf200901/examples/adf/H2O_ADFNBO中的NBO计算，结果显示：

*********************************** NBO 5.G ***********************************
         N A T U R A L A T O M I C O R B I T A L A N D
      N A T U R A L B O N D O R B I T A L A N A L Y S I S
*******************************************************************************
  (c) Copyright 1996-2008 Board of Regents of the University of Wisconsin System
   on behalf of the Theoretical Chemistry Institute.  All Rights Reserved.

      Cite this program as:

      NBO 5.G.  E. D. Glendening, J. K. Badenhoop, A. E. Reed,
      J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold
      (Theoretical Chemistry Institute, University of Wisconsin,
      Madison, WI, 2004); http://www.chem.wisc.edu/~nbo5

   /3CBOND / : Search for 3-center bonds
   /NLMO / : Form Natural Localized Molecular Orbitals
   /NRT / : Natural Resonance Theory Analysis
   /AONBO  / : Write the AO to NBO transformation to LFN 37
   /AONLMO / : Write the AO to NLMO transformation to LFN 39
   /NAOMO  / : Print core and valence MOs in the NAO basis
   /NBONLMO/ : Write the NBO to NLMO transformation to LFN 49
   /NLMOMO / : Write the NLMO to MO transformation to LFN 49
   /STERIC / : Print NBO/NLMO steric analysis
   /CMO / : Print analysis of canonical MOs
   /FILE / : Set to adfnbo

Filename changed to adfnbo3

Job title: ***simple NBO example for water

Storage needed:       1120 in NPA,       878 in NBO,
                     863 in NLMO ( 10000000 available)

Atom distance matrix: (Angstroms)

   Atom 1    2    3
   ---- ------  ------  ------
1.  O  0.0000  0.9000  0.0000
2.  H  0.9000  0.0000  0.9000
3.  H  0.0000  0.9000  0.0000
Sample Text

算了很久都没反应，我机器够快的了，intel em64 3.0G, 8 core, 我用的：gennbo -n 8, 结果只有一个核工作，而且很长时间没变化，至少好几个小时吧。
目录中有：                                                                                     文件大小
/opt/adf200901/examples/adf/H2O_ADFNBO/H2O_ADFNBO.run
/opt/adf200901/examples/adf/H2O_ADFNBO/TAPE15                   384K
/opt/adf200901/examples/adf/H2O_ADFNBO/adfnbo.kf                   20K
/opt/adf200901/examples/adf/H2O_ADFNBO/adfnbo3.37                0K
/opt/adf200901/examples/adf/H2O_ADFNBO/adfnbo3.39                0K
/opt/adf200901/examples/adf/H2O_ADFNBO/adfnbo3.48                3.2MB
/opt/adf200901/examples/adf/H2O_ADFNBO/adfnbo3.49                0k
/opt/adf200901/examples/adf/H2O_ADFNBO/FILE47                      29k
/opt/adf200901/examples/adf/H2O_ADFNBO/logfile                         38k
/opt/adf200901/examples/adf/H2O_ADFNBO/TAPE21                      620k

这是为何，编译不对，可是没报错编译的错呀！

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