Subject: Re: CCL:All-electron basis set higher than 3-21G* for Ni.

From: John Waite <[email-masked]>
Date: Tue, 16 Dec 1997 12:04:44 +0000 (GMT)

Hi Laurence,

   Try looking in:

    EMSL at the www address of the gaussian
basis set databank: http://www.emsl.pnl.gov:2080/forms/basisform.html

      OR, try:

 Ni (14S9P5D) A Schafer JCP 97,2571(1992)
   + Diffuse 2S2P2D  + 1F
                                                                                
Ni 0                                                                            
S   6   1.0                                                                     
409347.86899       .21251775671E-03                                             
61355.839255       .16484929893E-02                                             
13964.858128       .85853287121E-02                                             
3956.8598699       .35015333983E-01                                             
1296.0290474       .11427672717                                                 
475.27876516       .28015249519                                                 
S   2   1.0                                                                     
188.98838775       .39246284244                                                 
76.928736976       .30331302178                                                 
S   1   1.0                                                                     
19.331828730       1.0000000000                                                 
S   1   1.0                                                                     
8.3876399732       1.0000000000                                                 
S   1   1.0                                                                     
2.5894342897       1.0000000000                                                 
S   1   1.0                                                                     
1.0071374699       1.0000000000                                                 
S   1   1.0                                                                     
 .12732573122       1.0000000000                                                 
S   1   1.0                                                                     
 .46189806319E-01   1.0000000000                                                 
S   1   1.0                                                                     
0.016756221   1.0                                                               
S   1   1.0                                                                     
0.0060786346   1.0                                                              
P   3   1.0                                                                     
2329.8384386      -.18414189988E-02                                             
552.60693015      -.15173689070E-01                                             
178.71193584      -.73004669649E-01                                             
P   3   1.0                                                                     
67.841750813      -.23224844852                                                 
28.028033533      -.43596047040                                                 
12.076469199      -.38213785733                                                 
P   1   1.0                                                                     
5.0694186684       1.0000000000                                                 
P   1   1.0                                                                     
1.9911895236       1.0000000000                                                 
P   1   1.0                                                                     
 .73006887823       1.0000000000                                                 
P   1   1.0                                                                     
0.267679475   1.0                                                               
P   1   1.00                                                                    
0.098144577   1.0                                                               
D   3   1.0                                                                     
47.088303645       .31522580302E-01                                             
13.144067226       .16855325691                                                 
4.4158589541       .40930004652                                                 
D   1   1.0                                                                     
1.4769996640       1.0                                                          
D   1   1.0                                                                     
 .43728964755       1.0                                                          
D   1   1.0                                                                     
0.129466675   1.0                                                               
D   1   1.0                                                                     
0.038330703   1.0                                                               
F   1   1.0                                                                     
0.236714939   1.0                                                               
****                                                                            

   
Ni, TRIPLE ZETA + POLARISATION FUNCTION, FROM 
      WACHTERS (JCP 52,1033,1970) 14S,9P,5D  + 1F

Ni  0                                                                           
S   5   1.0                                                                     
284878.000000     0.000320                                                      
41997.900000     0.002460                                                       
9627.670000     0.012540                                                        
2761.960000     0.049260                                                        
920.488000     0.149500                                                         
S   1   1.0                                                                     
341.805000     1.000000                                                         
S   1   1.0                                                                     
138.023000    1.000000                                                          
S   1   1.0                                                                     
59.258700    1.000000                                                           
S   1   1.0                                                                     
20.371200     1.000000                                                          
S   1   1.0                                                                     
8.594000     1.000000                                                           
S   1   1.0                                                                     
2.394170      1.00000                                                           
S   1   1.0                                                                     
0.918169     1.000000                                                           
S   1   1.0                                                                     
0.346000     1.000000                                                           
S   1   1.0                                                                     
0.130176     1.000000                                                           
P   4   1.0                                                                     
1774.180000   0.002950                                                          
423.403000   0.023370                                                           
138.311000   0.104060                                                           
53.170300   0.282260                                                            
P   1   1.0                                                                     
22.387400    1.000000                                                           
P   1   1.0                                                                     
9.928480     1.000000                                                           
P   1   1.0                                                                     
4.116250       1.000000                                                         
P   1   1.0                                                                     
1.710310     1.000000                                                           
P   1   1.0                                                                     
0.672528    1.000000                                                            
P   1   1.0                                                                     
0.264000    1.000000                                                            
P   1   1.0                                                                     
0.104000     1.000000                                                           
D   4   1.0                                                                     
58.730000     0.017529                                                          
16.710000     0.100410                                                          
5.783000     0.276090                                                           
2.064000     0.403480                                                           
D   1   1.0                                                                     
0.675200     1.000000                                                           
D   1   1.0                                                                     
0.182500       1.000000                                                         
F   1   1.0                                                                     
0.182500     1.000000                                                           
****

   Good computing,

      John 

 Dr. John Waite,                            e-mail:  [email-masked] * or
 The National Hellenic Research Foundation,*         [email-masked]
 Organic and Pharaceutical Chemistry Institute,  phone: ++30-1-7229811-5 X 1-810
 Vas. Konstantinou 48,                      phone: ++30-1-7247913(secrtry. Mary)
 Athens 116-35,                             fax:   ++30-1-7247913
 Greece
                                       or
 NCRS "Democritos",                         phone: ++30-1-6503131
 c/o Dr. G.Kordas,                          e-mail [email-masked] 
 Material Science Institute,
 Aghia Paraskevi,
 Attikis,
 Athens 153-10,
 Greece

On Mon, 8 Dec 1997, Laurence Lavelle wrote:

> 
> Hi,
> 
> 
> I have searched various sources for an all-electron basis set higher than 3-21G* for Ni. 
> 
> Does one exist, if so I would appreciate knowing where to find it?
> 
> 
> Thanks
> 
> Laurence Lavelle
> 
> <center>
> 
> 
> """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
> 
> Laurence Lavelle, Ph.D.
> 
> University of California Los Angeles
> 
> Molecular Biology Institute, and Department of Chemistry & Biochemistry 
> 
> Laboratory of Structural Biology & Molecular Medicine
> 
> Los Angeles, CA 90095-1570, USA
> 
>  
> 
> Email:[email-masked]
> 
> Phone (Lab): (310) 206-8270
> 
> Phone (Office): (310) 825-2083
> 
> Fax: (310) 267-1957
> 
> http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html
> 
> """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
> 
> 
> It will be a great day when schools have all the money they need,
> 
> and the military has bake day sales.
> 
> 
> 
> 
> In nature's infinite book of secrecy
> 
> A little I can read.
> 
> 
> </center>
> 
> 
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