Subject: Re: CCL:Phosphorus basis set?

From: "Richard P. Muller" <[email-masked]>
Date: Thu, 16 Dec 1999 06:48:58 -0800

[email-masked] wrote:
> 
> Hi everybody.  I am trying to choose a good
> basis set for a phosphate P atom, and of
> course need the d orbitals.  I am trying to
> find something that is compatible with
> GAMESS (6 components).  Does anybody have
> any advice - opinions - suggestions?
> Thanks,
> MAry j.o.

I'm posting this to the general list, since everyone might not know
about it. Pacific Northwest Labs has a very useful basis set server web
page. You can find this at:

http://www.emsl.pnl.gov:2080/forms/basisform.html

They have output for many common programs (Gaussian, GAMESS, etc.). If
the format you like isn't there, you can write a little python/perl
script to do the conversion.

By the way, I've been quite happy with the cc-pVTZ basis set for the
second row elements. Here is the cc-pVTZ P basis set (from the PNL
server):

!
BASIS="cc-pVTZ"
 P   0
 S  13  1.00
       312400.000         0.576960000E-04
       46800.0000         0.448296000E-03
       10650.0000         0.234939000E-02
       3018.00000         0.978265000E-02
       986.800000         0.341467000E-01
       357.400000         0.100204000    
       139.600000         0.234372000    
       57.6300000         0.382434000    
       24.6000000         0.318088000    
       10.1200000         0.707788000E-01
       4.28300000        -0.181799000E-02
       1.80500000         0.216180000E-02
      0.278200000         0.432297000E-03
 S  13  1.00
       312400.000        -0.156709000E-04
       46800.0000        -0.121724000E-03
       10650.0000        -0.639672000E-03
       3018.00000        -0.267426000E-02
       986.800000        -0.949831000E-02
       357.400000        -0.289349000E-01
       139.600000        -0.745121000E-01
       57.6300000        -0.149938000    
       24.6000000        -0.189467000    
       10.1200000         0.363270000E-01
       4.28300000         0.528816000    
       1.80500000         0.519115000    
      0.278200000        -0.925695000E-02
 S  13  1.00
       312400.000         0.430631000E-05
       46800.0000         0.334194000E-04
       10650.0000         0.175885000E-03
       3018.00000         0.734340000E-03
       986.800000         0.261775000E-02
       357.400000         0.797852000E-02
       139.600000         0.207940000E-01
       57.6300000         0.424446000E-01
       24.6000000         0.563436000E-01
       10.1200000        -0.127358000E-01
       4.28300000        -0.196495000    
       1.80500000        -0.353555000    
      0.278200000         0.700912000    
 S   1  1.00
      0.615800000          1.00000000    
 S   1  1.00
      0.105500000          1.00000000    
 P   7  1.00
       504.900000         0.233728000E-02
       119.400000         0.185410000E-01
       37.9600000         0.849693000E-01
       13.9500000         0.244615000    
       5.45700000         0.422766000    
       2.17700000         0.368439000    
      0.287700000        -0.379005000E-02
 P   7  1.00
       504.900000        -0.555236000E-03
       119.400000        -0.445913000E-02
       37.9600000        -0.206350000E-01
       13.9500000        -0.617694000E-01
       5.45700000        -0.108924000    
       2.17700000        -0.105599000    
      0.287700000         0.576981000    
 P   1  1.00
      0.801000000          1.00000000    
 P   1  1.00
      0.971400000E-01      1.00000000    
 D   1  1.00
      0.216000000          1.00000000    
 D   1  1.00
      0.652000000          1.00000000    
 F   1  1.00
      0.452000000          1.00000000    
 ****

Rick