CCL:G: Visualizing NBO



 Sent to CCL by: "Dipankar Roy" [dipankarroy-,-iitb.ac.in]
 Hello,
 Please try with POP=(NBOREAD,SAVENBOS)
 and after your coordinate spacifications add the line
 $NBO $END
 Hope this may work
 -dipankar
 >
 > Sent to CCL by: "Chun-Yi  Sung" [juneyi1_._yahoo.com.tw]
 > Hi, Julia
 >
 >
 >    I figured how to visualize orbitals, but even when I included
 > "SaveNBOs", I still saw the default MOs using MO editor, and I
 didn't see
 > any section entitled anything like "NBO coefficients" in the
 .fchk file.
 >
 >    I wanted to visualize NBOs from NBO analysis like these :
 >     (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 >
 ---------------------------------------------------------------------------
 >    1. (0.99261) BD ( 1) H  1- C  2
 >                ( 38.34%)   0.6192* H  1 s(100.00%)
 >                                       1.0000  0.0081
 >                ( 61.66%)   0.7853* C  2 s( 32.48%)p 2.08( 67.52%)
 >                                      -0.0001  0.5686 -0.0386  0.0003
 > -0.1998
 >                                      -0.0074  0.7969  0.0149  0.0064
 > 0.0002
 >    2. (0.99704) BD ( 1) C  2- C  3
 >                ( 50.73%)   0.7122* C  2 s( 39.26%)p 1.55( 60.74%)
 >                                       0.0001  0.6265 -0.0007 -0.0003
 > -0.5227
 >                                      -0.0084 -0.5780 -0.0130 -0.0014
 > 0.0000
 >                ( 49.27%)   0.7019* C  3 s( 26.98%)p 2.71( 73.02%)
 >                                       0.0003  0.5189  0.0229  0.0002
 > 0.6263
 >                                      -0.0169  0.5809 -0.0122 -0.0010
 > 0.0002
 >
 >     I guess I did not save NBOs successfully in chk file. My route section
 > looks like this :
 >  opt ub3lyp/sdd nosymm scf=(qc,maxcycle=800)
 >  Pop=(nbo,saveNBOs)
 > Do you see anything weird?
 > It'd be very convenient if I could just use GaussView.
 > I'd appreciate your help very much.
 >
 > thanks!
 >
 > Chunyi
 >
 >
 >
 >  Sent to CCL by: ysubboti^ucalgary.ca
 >  Hi Chunyi!
 >  Actually you can do it easily with any program reading CHK/FCHK files to
 >  visualize orbitals. You can find how to do it here:
 >  http://educ.gaussian.com/visual/Orbs/index.htm
 >  and here with GaussView:
 >  http://educ.gaussian.com/visual/Orbs/html/OrbsGaussView.htm.
 >  Just be sure that you have put in the line SaveNBOs keyword to save
 >  natural bond orbitals in the checkpoint file . Please take a look at
 >  gaussian manual to check how to control nbo module and for some other
 >  options.
 >  Good luck,
 >  Julia
 >  >
 >  > Sent to CCL by: "Chun-Yi  Sung" [juneyi1--yahoo.com.tw]
 >  > Hi,
 >  >
 >  >     I did some NBO analysis with G03, and I wonder if there
 >  > is a way I can visualize those natural bond orbitals with
 >  > GaussView or I should go for other visualization software like
 >  > NBOview.
 >  >
 >  > thanks
 >  >
 >  > chunyi>
 >
 >
 >
 ***********************************************
    Dipankar Roy
    Graduate Student of Prof. R. B. Sunoj
    Computational Chemistry Laboratory
    Dept. of Chemistry
    Indian Institute of Technology, Bombay
    India - 400076
    Phone: +91-22-2576-4130(lab)
    URL: http://www.geocities.com/dipankar_roy79/dipankar.html
 ***********************************************
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  EDUCATION'S ASSAULTS ON IT.
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