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beefly

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[资源] 【分享】加入了NBO5.G的Gaussian03模块

从国外某大学的计算服务器上找到的，已通过测试。原始程序是基于Gaussian 03 D.01源代码编译的，运行于AMD64 CentOS 5系统。

其他发布版的G03也可以正常使用。其他发布版的linux估计也没问题。除了AMD64 CPU外，Intel的EM64T（x86-64）或许也行，但我没试过。

使用方法：用解压缩后的l607.exe文件替换gaussian03原来的文件（之前最好做个备份，万一想用NBO 3.1版还可以改回来）。接下来，NBO 5.G的用法同Gaussian自带的NBO 3.1。5.G新增加的选项可以到NBO主页去找。

网上有人报告说，NBO 5.G和3.1的结果完全不一样，不过目前我还没遇到。或许是自己编译的程序有错误吧。大家也可以测试一下新旧NBO的结果有什么区别。

[ Last edited by yjcmwgk on 2009-11-13 at 16:23 ]

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1楼2009-10-23 13:28:29

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wtscrystal

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.................................略
******************************************
Gaussian 03:  AM64L-G03RevC.02 12-Jun-2004
               3-Apr-2010
******************************************
%chk=nbo.chk
-----------------------------------------
#p opt hf/3-21g pop=npa geom=connectivity
-----------------------------------------
1/18=20,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7;
7//1,2,3,16;
1/18=20/3(1);
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7;
99/9=1/99;
Leave Link 1 at Sat Apr  3 18:45:11 2010, MaxMem=       0 cpu:    0.1
(Enter /opt/g03/l101.exe)
N-N= 1.766220028943D+02 E-N=-8.903652016048D+02  KE= 2.292897382171D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Sat Apr  3 18:45:30 2010, MaxMem= 6291456 cpu:    0.1
(Enter /opt/g03/l607.exe)

*********************************** 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
      /SKIPBO / : Skip NBO transformation step

Analyzing the SCF density

Job title: Title Card Required

Storage needed:    18903 in NPA (    6291456 available)

NATURAL POPULATIONS:  Natural atomic orbital occupancies

1\1\GINC-IBBNODE1\FOpt\RHF\3-21G\C4H8O1\CATALYST\03-Apr-2010\0\\#P OPT
  HF/3-21G POP=NPA GEOM=CONNECTIVITY\\Title Card Required\\0,1\C,0.1997
055124,-1.9903423596,0.0848430549\H,0.0581896518,-2.0293559813,1.15692
98344\H,1.2645192507,-1.9620968528,-0.1056020982\H,-0.2091938275,-2.89
24457115,-0.3538971363\C,-0.4817655227,-0.7475130018,-0.5001226868\H,-
0.3500733821,-0.7081345283,-1.5780897596\H,-1.5529080557,-0.7751967263
,-0.3189418221\C,0.0669671758,0.5372968544,0.0925997812\C,-0.554890790
2,1.815247446,-0.433676707\H,-1.6225892391,1.8191209078,-0.2404176578\
H,-0.0976718698,2.6667733927,0.0489514086\H,-0.4116726324,1.8867373707
,-1.506866267\O,0.9426627315,0.5383080619,0.9295091055\\Version=AM64L-
G03RevC.02\State=1-A\HF=-229.7093496\RMSD=5.439e-09\RMSF=5.392e-06\Dip
ole=-0.8544522,-0.0053281,-0.8168266\PG=C01 [X(C4H8O1)]\\@

EDUCATION DOESN'T COST
         ... IT PAYS!

-- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78
Job cpu time:  0 days  0 hours  0 minutes 18.2 seconds.
File lengths (MBytes):  RWF=    17 Int=    0 D2E=    0 Chk=    10 Scr=    1
Normal termination of Gaussian 03 at Sat Apr  3 18:45:30 2010.

这才是正解的NBO 5.G for INTEL series! including emt64 xeon

[ Last edited by wtscrystal on 2010-4-11 at 11:03 ]